Revision of Ferroelastic Structures of n-Heptyl- and n-Octylammonium Dihydrogen Phosphate Crystals

1997 ◽  
Vol 53 (2) ◽  
pp. 272-279 ◽  
Author(s):  
J. Fábry ◽  
V. Petrícek ◽  
I. Císarová ◽  
J. Kroupa
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Structure Determination ◽  
Symmetry Operation ◽  
Double Layers ◽  
Dihydrogen Phosphate ◽  
Hydrogen Bond Acceptor ◽  
Space Group ◽  
Unit Cells ◽  
Pass Through

This study deals with the structure determination of C7H15NH3 +.H2PO4 − (C7ADP) and C8H17NH3 +.H2PO4 − (C8ADP). The samples used in this study were not subjected to a phase transition after they had been crystallized. Unlike a previous structure determination, weak reflections, now with indices h = 2n + 1, were included. This means that both structures are described in unit cells with the lattice parameters a twice as long as given previously. Both structures are quite similar; two double layers of dihydrogen phosphates, which are interconnected by hydrogen bonds (2.52–2.62 Å), pass through each unit cell. Alkylammonium groups interact with these dihydrogen phosphates via longer hydrogen bonds (>2.75 Å), while the rest of the aliphatic chains interact via van der Waals contacts. All H atoms were localized and no disorder of the H atoms was detected. Both structures described in the space group P121/n1 exhibit a reproducible ferroelastic switching. The hypothetical prototypic phase is orthorhombic with the space group number 60 P2/b21/n21/a. All atoms except two hydrogen species exist in pairs linked by the lost symmetry operations derived from the prototypic space group and are brought close to each other – up to 0.25 Å – under the action of them. Each of these two different H atoms is involved in an asymmetric hydrogen bond between an oxygen pair. Under the action of a lost symmetry operation each of these H atoms is displaced from one oxygen towards the other. Therefore, it is assumed that during the ferroelastic switching the jumps of these two hydrogen species take place between the pertinent hydrogen-bond acceptor and donor O atoms. Hence, these O atoms reverse their role as hydrogen-bond donors and acceptors during the ferroelastic switching.

Synthesis and structural characterization of two triclinic modifications of diethylammonium trans-tetrachlorobis(dimethylsulfoxide-S)rhodate(III): an example of hydrogen-bond acceptor structural isomerism

1988 ◽  
Vol 66 (5) ◽  
pp. 1123-1128 ◽  
Author(s):  
Sujatha N. Gamage ◽  
Brian R. James ◽  
Steven J. Rettig ◽  
James Trotter
Keyword(s):  
Hydrogen Bond ◽  
Hydrochloric Acid ◽  
Hydrogen Bonds ◽  
Hydrogen Bond Acceptor ◽  
Fourier Methods ◽  
Full Matrix ◽  
Space Group ◽  
Type Formula ◽  
Structural Isomerism

Two crystalline modifications (I and II) of diethylammonium trans-tetrachlorobis(dimethylsulfoxide-S)rhodate(III) have been isolated from the same reaction mixture. The compound is formed by hydrolysis, in the presence of hydrochloric acid, of an η1-ylidic enamine complex of rhodium(III), which is made via dehydrogenation of triethylamine in the presence of mer-trichlorotris(dimethylsulfoxide)rhodium(III). Crystals of form I are triclinic, a = 8.1787(7), b = 10.761(1), c = 10.927(1) Å, α. = 86.681(6), β = 84.879(7), γ = 71.814(8)°, Z = 2, space group [Formula: see text], and those of form II are triclinic, a = 7.931(2), b = 9.489(2), c = 13.302(2) Å, α = 102.03(1), β = 97.40(1), γ = 107.49(1)°, Z = 2, space group [Formula: see text].Both structures were solved by Patterson and Fourier methods and were refined by full-matrix least-squares procedures to R = 0.024 and 0.060 for 4959 and 4320 reflections with I ≥ 3σ(I), respectively. Both crystal structures consist of centrosymmetric [RhCl4(Me2SO)2]− anions and (NEt2H2)+ cations, linked by hydrogen bonds to form infinite chains. In form I the hydrogen bonds are all of the type [Formula: see text], while in form II they are all of the type [Formula: see text].

Neutron and X-Ray Structure Determination of Laurionite-Type Pb{O(H,D)}X, withX= Cl, Br, and I, Hydrogen Bonds to Lead(II) Ions as a Hydrogen-Bond Acceptor

1996 ◽  
Vol 124 (1) ◽  
pp. 155-161 ◽  
Author(s):  
Heinz Dieter Lutz ◽  
Konrad Beckenkamp ◽  
Thomas Kellersohn ◽  
Hendrik Möller ◽  
Stefan Peter
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Structure Determination ◽  
Hydrogen Bond Acceptor ◽  
X Ray

Hydrogen-bonded assembly in six closely related pyrazolo[3,4-b]pyridine derivatives; a simple chain, three types of chains of rings and a complex sheet structure

2011 ◽  
Vol 68 (1) ◽  
pp. o12-o18 ◽  
Author(s):  
Jairo Quiroga ◽  
Yurina Díaz ◽  
Justo Cobo ◽  
Christopher Glidewell
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Pyridine Derivatives ◽  
Space Group ◽  
Space Groups ◽  
Sheet Structure ◽  
Unit Cells ◽  
Simple Chain ◽  
A Chain ◽  
Hydrogen Bonded

Six closely related pyrazolo[3,4-b]pyridine derivatives, namely 6-chloro-3-methyl-1,4-diphenylpyrazolo[3,4-b]pyridine-5-carbaldehyde, C20H14ClN3O, (I), 6-chloro-3-methyl-4-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carbaldehyde, C21H16ClN3O, (II), 6-chloro-4-(4-chlorophenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carbaldehyde, C20H13Cl2N3O, (III), 4-(4-bromophenyl)-6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carbaldehyde, C20H13BrClN3O, (IV), 6-chloro-4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carbaldehyde, C21H16ClN3O2, (V), and 6-chloro-3-methyl-4-(4-nitrophenyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carbaldehyde, C20H13ClN4O3, (VI), which differ only in the identity of a single small substituent on one of the aryl rings, crystallize in four different space groups spanning three crystal systems. The molecules of (I) are linked into a chain of rings by a combination of C—H...N and C—H...π(arene) hydrogen bonds; those of (II), (IV) and (V), which all crystallize in the space groupP\overline{1}, are each linked by two independent C—H...O hydrogen bonds to form chains of edge-fused rings running in different directions through the three unit cells; the molecules of (III) are linked into complex sheets by a combination of two C—H...O hydrogen bonds and one C—H...π(arene) hydrogen bond; finally, the molecules of (VI) are linked by a single C—H...O hydrogen bond to form a simple chain.

6,9-Dibromo-2a,10b-diphenyl-2a,5,10,10b-tetrahydro-2H,3H-2,3,4a,10a-tetraazabenzo[g]cyclopenta[cd]azulene-1,4-dione monohydrate

2006 ◽  
Vol 62 (5) ◽  
pp. o1754-o1755
Author(s):  
Neng-Fang She ◽  
Sheng-Li Hu ◽  
Hui-Zhen Guo ◽  
An-Xin Wu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Title Compound ◽  
Supramolecular Structure ◽  
Hydrogen Bond Donor ◽  
Hydrogen Bond Acceptor ◽  
Compound C ◽  
Bifurcated Hydrogen Bond

The title compound, C24H18Br2N4O2·H2O, forms a supramolecular structure via N—H...O, O—H...O and C—H...O hydrogen bonds. In the crystal structure, the water molecule serves as a bifurcated hydrogen-bond acceptor and as a hydrogen-bond donor.

Iodo-nitroarenesulfonamides: interplay of hard and soft hydrogen bonds, I...O interactions and aromatic π...π stacking interactions

2001 ◽  
Vol 58 (1) ◽  
pp. 94-108 ◽  
Author(s):  
Craig J. Kelly ◽  
Janet M. S. Skakle ◽  
James L. Wardell ◽  
Solange M. S. V. Wardell ◽  
John N. Low ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Space Group ◽  
Rotation Axes ◽  
Π Stacking ◽  
Structural Database ◽  
A Chain

Molecules of N-(4′-iodophenylsulfonyl)-4-nitroaniline, 4-O2NC6H4NHSO2C6H4I-4′ (1), are linked by three-centre I...O2N interactions into chains and these chains are linked into a three-dimensional framework by C—H...O hydrogen bonds. In the isomeric N-(4′-nitrophenylsulfonyl)-4-iodoaniline, 4-IC6H4NHSO2C6H4NO2-4′ (2), the chains generated by the I...O2N interactions are again linked into a three-dimensional framework by C—H...O hydrogen bonds. Molecules of N,N-bis(3′-nitrophenylsulfonyl)-4-iodoaniline, 4-IC6H4N(SO2C6H4NO2-3′)2 (3), lie across twofold rotation axes in space group C2/c and they are linked into chains by paired I...O=S interactions: these chains are linked into sheets by a C—H...O hydrogen bond, and the sheets are linked into a three-dimensional framework by aromatic π...π stacking interactions. In N-(4′-iodophenylsulfonyl)-3-nitroaniline, 3-O2NC6H4NHSO2C6H4I-4′ (4), there are R^2_2(8) rings formed by hard N—H...O=S hydrogen bonds and R^2_2(24) rings formed by two-centre I...nitro interactions, which together generate a chain of fused rings: the combination of a C—H...O hydrogen bond and aromatic π...π stacking interactions links the chains into sheets. Molecules of N-(4′-iodophenylsulfonyl)-4-methyl-2-nitroaniline, 4-CH3-2-O2NC6H3NHSO2C6H4I-4′ (5), are linked by N—H...O=S and C—H...O(nitro) hydrogen bonds into a chain containing alternating R^2_2(8) and R^2_2(10) rings, but there are no I...O interactions of either type. There are two molecules in the asymmetric unit of N-(4′-iodophenylsulfonyl)-2-nitroaniline, 2-O2NC6H4NHSO2C6H4I-4′ (6), and the combination of an I...O=S interaction and a hard N—H...O(nitro) hydrogen bond links the two types of molecule to form a cyclic, centrosymmetric four-component aggregate. C—H...O hydrogen bonds link these four-molecule aggregates to form a molecular ladder. Comparisons are made with structures retrieved from the Cambridge Structural Database.

scholarly journals (2,3-Di-2-pyridylpyrazine-κ2 N 2,N 3)diiodidoplatinum(II)

2012 ◽  
Vol 68 (6) ◽  
pp. m834-m834 ◽  
Author(s):  
Kwang Ha
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Least Squares ◽  
Dihedral Angle ◽  
Layer Structure ◽  
Title Complex ◽  
Maximum Deviation ◽  
Hydrogen Bond Acceptor ◽  
Pyrazine Ring ◽  
Square Planar

The PtII ion in the title complex, [PtI2(C14H10N4)], exists in a distorted square-planar environment defined by the two pyridine N atoms of the chelating 2,3-di-2-pyridylpyrazine ligand and two iodide anions. The pyridine rings are inclined to the least-squares plane of the PtI2N2 unit [maximum deviation = 0.070 (3) Å] at 66.1 (2) and 65.9 (2)°; the pyrazine ring is perpendicular to this plane [dihedral angle = 89.7 (2)°]. Two intermolecular C—H...I hydrogen bonds, both involving the same I atom as hydrogen-bond acceptor, generate a layer structure extending parallel to (001). Molecules are stacked in columns along the a axis. Along the b axis, successive molecules stack in opposite directions.

Pyridine 1:1 adducts of urea (Z′ = 1) and thiourea (Z′ = 8)

2018 ◽  
Vol 74 (4) ◽  
pp. 406-410 ◽  
Author(s):  
Mark Strey ◽  
Peter G. Jones
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Layer Structure ◽  
Urea Adduct ◽  
Standard Type ◽  
Space Group ◽  
Hydrogen Bond System ◽  
Bond System ◽  
Bifurcated Hydrogen Bond ◽  
Urea Adducts

During our studies of urea and thiourea adducts, we noticed that no adducts with unsubstituted pyridine had been structurally investigated. The 1:1 adduct of pyridine and urea, C5H5N·CH4N2O, crystallizes in the P21/c space group with Z = 4. The structure is of a standard type for urea adducts, whereby the urea molecules form a ribbon, parallel to the a axis, consisting of linked R 2 2(8) rings, and the pyridine molecules are attached to the periphery of the ribbon by bifurcated (N—H...)2N hydrogen bonds. The 1:1 adduct of pyridine and thiourea, C5H5N·CH4N2S, crystallizes in the P21/n space group, with Z = 32 (Z′ = 8). The structure displays similar ribbons to those of the urea adduct. There are two independent ribbons parallel to the b axis at z ≃ 0 and 1 \over 2, and three at z ≃ 1 \over 4 and 3 \over 4; the latter are crosslinked to form a layer structure by additional long N—H...S interactions, which each formally replace one branch of a bifurcated hydrogen-bond system.

scholarly journals Crystal structures of butyl 2-amino-5-hydroxy-4-(4-nitrophenyl)benzofuran-3-carboxylate and 2-methoxyethyl 2-amino-5-hydroxy-4-(4-nitrophenyl)benzofuran-3-carboxylate

2019 ◽  
Vol 75 (6) ◽  
pp. 880-887 ◽  
Author(s):  
Rosita Diana ◽  
Angela Tuzi ◽  
Barbara Panunzi ◽  
Antonio Carella ◽  
Ugo Caruso
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Molecular Structures ◽  
Antitumoral Activity ◽  
Space Group ◽  
One Dimensional ◽  
Axis Direction ◽  
Hydrogen Bonding Pattern ◽  
Butyl Group

The title benzofuran derivatives 2-amino-5-hydroxy-4-(4-nitrophenyl)benzofuran-3-carboxylate (BF1), C19H18N2O6, and 2-methoxyethyl 2-amino-5-hydroxy-4-(4-nitrophenyl)benzofuran-3-carboxylate (BF2), C18H16N2O7, recently attracted attention because of their promising antitumoral activity. BF1 crystallizes in the space group P\overline{1}. BF2 in the space group P21/c. The nitrophenyl group is inclined to benzofuran moiety with a dihedral angle between their mean planes of 69.2 (2)° in BF1 and 60.20 (6)° in BF2. A common feature in the molecular structures of BF1 and BF2 is the intramolecular N—H...Ocarbonyl hydrogen bond. In the crystal of BF1, the molecules are linked head-to-tail into a one-dimensional hydrogen-bonding pattern along the a-axis direction. In BF2, pairs of head-to-tail hydrogen-bonded chains of molecules along the b-axis direction are linked by O—H...Omethoxy hydrogen bonds. In BF1, the butyl group is disordered over two orientations with occupancies of 0.557 (13) and 0.443 (13).

scholarly journals Isomers and polymorphs of (E,E)-1,4-bis(nitrophenyl)-2,3-diaza-1,3-butadienes

2006 ◽  
Vol 62 (4) ◽  
pp. 666-675 ◽  
Author(s):  
Christopher Glidewell ◽  
John N. Low ◽  
Janet M. S. Skakle ◽  
James L. Wardell
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Stacking Interactions ◽  
Space Group ◽  
Stacking Interaction ◽  
Space Groups ◽  
Π Stacking ◽  
Π Stacking Interaction ◽  
Polymorphic Forms

The structures of five of the possible six isomers of (E,E)-1,4-bis(nitrophenyl)-2,3-diaza-1,3-butadiene are reported, including two polymorphs of one of the isomers. (E,E)-1,4-Bis(2-nitrophenyl)-2,3-diaza-1,3-butadiene, C14H10N4O4 (I), crystallizes in two polymorphic forms (Ia) and (Ib) in which the molecules lie across centres of inversion in space groups P21/n and P21/c, respectively: the molecules in (Ia) and (Ib) are linked into chains by aromatic π...π stacking interactions and C—H...π(arene) hydrogen bonds, respectively. Molecules of (E,E)-1-(2-nitrophenyl)-4-(3-nitrophenyl)-2,3-diaza-1,3-butadiene (II) are linked into sheets by two independent C—H...O hydrogen bonds. The molecules of (E,E)-1,4-bis(3-nitrophenyl)-2,3-diaza-1,3-butadiene (III) lie across inversion centres in the space group P21/n, and a combination of a C—H...O hydrogen bond and a π...π stacking interaction links the molecules into sheets. A total of four independent C—H...O hydrogen bonds link the molecules of (E,E)-1-(3-nitrophenyl)-4-(4-nitrophenyl)-2,3-diaza-1,3-butadiene (IV) into sheets. In (E,E)-1,4-bis(4-nitrophenyl)-2,3-diaza-1,3-butadiene (V) the molecules, which lie across centres of inversion in the space group P21/n, are linked by just two independent C—H...O hydrogen bonds into a three-dimensional framework.

Studies on the Nature and Strength of Pt . . .H(-N) Interactions. The Crystal Structures of Chloro[N-(2-aminoethyl)-N-(2-ammonioethyl)ethane-1,2-diamine]platinum(II) Chloride and Dichloro[4,7-diaza-1-azoniacyclononane]platinum(II) Tetrachlor

2000 ◽  
Vol 53 (6) ◽  
pp. 451 ◽  
Author(s):  
Murray S. Davies ◽  
Ronald R. Fenton ◽  
Fazlul Huq ◽  
Edwina C. H. Ling ◽  
Trevor W. Hambley
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Molecular Mechanics ◽  
Metal Ion ◽  
Monoclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Protonated Amine ◽  
Protonated Amines ◽  
Close Contacts

Two complexes, namely, chloro[N-(2-aminoethyl)-N-(2-ammonioethyl)ethane-1,2-diamine]platinum(II) chloride {[PtCl(tren+H)]Cl2} and dichloro[4,7-diaza-1-azoniacyclononane]platinum(II) tetrachloroplatinate(II)–water (1/2) {[PtCl2(tacn+H)]2[PtCl4]·2H2O}, have been prepared and structurally characterized by single-crystal X-ray diffractometry as part of a study of the nature and strength of Pt···H(–N) interactions. Crystals of [PtCl(tren+H)]Cl2 are monoclinic, space group P21/c, a 8.293(2), b 14.396(6), c 11.305(3) Å, β 107.34(2)º, Z 4, and the structure has been refined to a residual of 0.042 based on 1631 reflections. Crystals of [PtCl2(tacn+H)]2[PtCl4]·2H2O are monoclinic, space group P21/a, a 12.834(4), b 8.206(4), c 13.116(8) Å, β 93.01(4)˚, Z 2, and the structure has been refined to a residual of 0.035 based on 1974 reflections. In [PtCl(tren+H)]2+, the protonated amine forms hydrogen bonds with chloride anions and no close contacts with the metal ion. In [PtCl2(tacn+H)]+, a short intramolecular contact is observed between the metal and the protonated amine and the results of molecular mechanics modelling are consistent with there being a Pt···H hydrogen bond. Molecular mechanics modelling of [PtCl(tren+H)]2+ and [PtCl2(dien+H)]+ shows that the protonated amines could readily form close contacts with the metal. It is concluded that there is evidence for the formation of Pt···H(–N) hydrogen bonds but these bonds are very weak, being similar or lower in energy than Cl···H(–NPt) hydrogen bonds.

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