scholarly journals Hydrogen bonding in the crystal structure of the molecular salt of pyrazole–pyrazolium picrate

2016 ◽  
Vol 72 (6) ◽  
pp. 861-863 ◽  
Author(s):  
Ping Su ◽  
Xue-gang Song ◽  
Ren-qiang Sun ◽  
Xing-man Xu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Organic Salt ◽  
Asymmetric Unit ◽  
Molecular Salt ◽  
Hydrogen Bonded

The asymmetric unit of the title organic salt [systematic name: 1H-pyrazol-2-ium 2,4,6-trinitrophenolate–1H-pyrazole (1/1)], H(C3H4N2)2+·C6H2N3O7−, consists of one picrate anion and one hydrogen-bonded dimer of a pyrazolium monocation. The H atom involved in the dimer N—H...N hydrogen bond is disordered over both symmetry-unique pyrazole molecules with occupancies of 0.52 (5) and 0.48 (5). In the crystal, the component ions are linked into chains along [100] by two different bifurcated N—H...(O,O) hydrogen bonds. In addition, weak C—H...O hydrogen bonds link inversion-related chains, forming columns along [100].

scholarly journals Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-phenyl-1,3,5-triazin-1-ium 4-methylbenzenesulfonate

2018 ◽  
Vol 74 (8) ◽  
pp. 1159-1162
Author(s):  
Ramalingam Sangeetha ◽  
Kasthuri Balasubramani ◽  
Kaliyaperumal Thanigaimani ◽  
Savaridasson Jose Kavitha
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Hirshfeld Surface ◽  
Amino Group ◽  
Asymmetric Unit ◽  
Graph Set ◽  
Molecular Salt ◽  
Sulfonate Anion ◽  
Hydrogen Bonded

In the title molecular salt, C9H10N5 +·C7H7O3S−, the asymmetric unit consists of a 2,4-diamino-6-phenyl-1,3,5-triazin-1-ium cation and a 4-methylbenzenesulfonate anion. The cation is protonated at the N atom lying between the amine and phenyl substituents. The protonated N and amino-group N atoms are involved in hydrogen bonding with the sulfonate O atoms through a pair of intermolecular N—H...O hydrogen bonds, giving rise to a hydrogen-bonded cyclic motif with R 2 2(8) graph-set notation. The inversion-related molecules are further linked by four N—H...O intermolecular interactions to produce a complementary DDAA (D = donor, A = acceptor) hydrogen-bonded array, forming R 2 2(8), R 4 2(8) and R 2 2(8) ring motifs. The centrosymmetrically paired cations form R 2 2(8) ring motifs through base-pairing via N—H...N hydrogen bonds. In addition, another R 3 3(10) motif is formed between centrosymetrically paired cations and a sulfonate anion via N—H...O hydrogen bonds. The crystal structure also features weak S=O...π and π–π interactions. Hirshfeld surface and fingerprint plots were employed in order to further study the intermolecular interactions.

scholarly journals 6-Amino-3,4-dimethyl-1,2,4-triazin-1-ium 2-anilinobenzoate–3-amino-5,6-dimethyl-1,2,4-triazine (1/1)

IUCrData ◽  
2017 ◽  
Vol 2 (6) ◽  
Author(s):  
Ramalingam Sangeetha ◽  
Kasthuri Balasubramani ◽  
Kaliyaperumal Thanigaimani ◽  
Ibrahim Abdul Razak
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Amino Group ◽  
Asymmetric Unit ◽  
Axis Direction ◽  
Carboxylate Oxygen ◽  
Molecular Salt ◽  
Ring Motif ◽  
Oxygen Atoms ◽  
Hydrogen Bonded

In the title molecular salt, C5H9N4+·C13H10NO2−·C5H8N4, the asymmetric unit consists of a 6-amino-3,4-dimethyl-1,2,4-triazin-1-ium cation, a 2-anilinobenzoate anion and a neutral 3-amino-5,6-dimethyl-1,2,4-triazine molecule. The typical intramolecular N...H—O hydrogen bond is observed in the 2-anilinobenzoate anion. In the crystal, the protonated N atom and the 3-amino group are hydrogen bonded to the carboxylate oxygen atomsviaa pair of N—H...O hydrogen bonds, forming anR22(8) ring motif. These motifs are further linked with adjacent neutral 3-amino-5,6-dimethyl-1,2,4-triazine molecules by N—H...O and N—H...N hydrogen bonds to produce centrosymmetric six-membered units, enclosingR22(8) andR34(9) ring motifs. They are reinforced by a C—H...N hydrogen bond and stack up theb-axis direction.

scholarly journals Crystal structure of 2-amino-4-methylpyridin-1-ium (2R,3R)-3-carboxy-2,3-dihydroxypropanoate monohydrate

2014 ◽  
Vol 70 (9) ◽  
pp. o1036-o1037 ◽  
Author(s):  
J. V. Jovita ◽  
S. Sathya ◽  
G. Usha ◽  
R. Vasanthi ◽  
A. Ramanand
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Tartaric Acid ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Bond Forming ◽  
Molecular Salt

The title molecular salt, C6H9N2+·C4H5O6−·H2O, crystallized with two 2-amino-4-methylpyridin-1-ium cations, two L-(+)-tartaric acid monoanions [systematic name: (2R,3R)-3-carboxy-2,3-dihydroxypropanoate] and two water molecules in the asymmetric unit. In the crystal, the cations, anions and water molecules are linkedviaa number of O—H...O and N—H...O hydrogen bonds, and a C—H...O hydrogen bond, forming a three-dimensional structure

scholarly journals Crystal structure of bis(2-methyl-1H-imidazol-3-ium) dihydroxidobis(oxalato-κ2O1,O2)stannate(IV) monohydrate

2016 ◽  
Vol 72 (3) ◽  
pp. 355-357 ◽  
Author(s):  
Mouhamadou Birame Diop ◽  
Libasse Diop ◽  
Laurent Plasseraud ◽  
Thierry Maris
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Three Dimensional ◽  
Organic Cations ◽  
Asymmetric Unit ◽  
Dimensional Network

In the structure of the hydrated title salt, (C4H7N2)2[Sn(C2O4)2(OH)2]·H2O, the asymmetric unit comprises one stannate(IV) dianion, two organic cations and one water molecule of crystallization. The [Sn(C2O4)2(OH)2]2−dianion consists of an SnIVatom chelated by two oxalate anions and coordinated by two OH−ligands in acisoctahedral arrangement. Neighbouring anions are connected through O—H...O hydrogen bonds between hydroxide groups and non-coordinating oxalate O atoms into layers expanding parallel to (100). In addition, cations and anions are linked through N—H...O hydrogen bonds, and the water molecule bridges two anions with two O—H...O hydrogen bonds and is also the acceptor of an N—H...O hydrogen bond with one of the cations. Weak C—H...O hydrogen bonds are also observed. The intricate hydrogen bonding leads to the formation of a three-dimensional network.

scholarly journals Crystal structure and hydrogen bonding in the water-stabilized proton-transfer salt brucinium 4-aminophenylarsonate tetrahydrate

2016 ◽  
Vol 72 (5) ◽  
pp. 751-755 ◽  
Author(s):  
Graham Smith ◽  
Urs D. Wermuth
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Network Structure ◽  
Three Dimensional ◽  
Water Molecules ◽  
Arsanilic Acid ◽  
Dimensional Network

In the structure of the brucinium salt of 4-aminophenylarsonic acid (p-arsanilic acid), systematically 2,3-dimethoxy-10-oxostrychnidinium 4-aminophenylarsonate tetrahydrate, (C23H27N2O4)[As(C6H7N)O2(OH)]·4H2O, the brucinium cations form the characteristic undulating and overlapping head-to-tail layered brucine substructures packed along [010]. The arsanilate anions and the water molecules of solvation are accommodated between the layers and are linked to them through a primary cation N—H...O(anion) hydrogen bond, as well as through water O—H...O hydrogen bonds to brucinium and arsanilate ions as well as bridging water O-atom acceptors, giving an overall three-dimensional network structure.

scholarly journals Crystal structure ofcatena-poly[[[bis(pyridine-4-carbothioamide-κN1)cadmium]-di-μ-thiocyanato-κ2N:S;κ2S:N] methanol disolvate]

2016 ◽  
Vol 72 (3) ◽  
pp. 370-373 ◽  
Author(s):  
Tristan Neumann ◽  
Inke Jess ◽  
Christian Näther
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Methanol Molecule ◽  
Donor Group ◽  
Asymmetric Unit ◽  
Thiocyanate Anion ◽  
Anionic Ligands ◽  
Hydrogen Bonded

The asymmetric unit of the polymeric title compound, {[Cd(NCS)2(C6H6N2S)]·2CH3OH}n, consists of one cadmium(II) cation that is located on a centre of inversion as well as one thiocyanate anion, one pyridine-4-carbothioamide ligand and one methanol molecule in general positions. The CdIIcations are octahedrally coordinated by the pyridine N atom of two pyridine-4-carbothioamide ligands and by the S and N atoms of four thiocyanate anions and are linked into chains along [010] by pairs of anionic ligands. These chains are further linked into layers extending along (201) by intermolecular N—H...O and O—H...S hydrogen bonds. One of the amino H atoms of the pyridine-4-carbothioamide ligand is hydrogen-bonded to the O atom of a methanol molecule, and a symmetry-related methanol molecule is the donor group to the S atom of another pyridine-4-carbothioamide ligand whereby each of the pyridine-4-carbothioamide ligands forms two pairs of centrosymmetric N—H...S and O—H...S hydrogen bonds. The methanol molecules are equally disordered over two orientations.

scholarly journals Crystal structure of {2,2′-[ethylenebis(nitrilomethanylylidene)]diphenolato-κ4O,N,N′,O′}oxidovanadium(IV) methanol monosolvate

2014 ◽  
Vol 70 (11) ◽  
pp. m380-m381
Author(s):  
Rachel E. Hsuan ◽  
Jemma E. Hughes ◽  
Thomas H. Miller ◽  
Nabila Shaikh ◽  
Phoebe H. M. Cunningham ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Basal Plane ◽  
Solvent Molecule ◽  
Vanadium Atom ◽  
Asymmetric Unit ◽  
Extended Structure ◽  
Independent Molecules ◽  
Ethylenediamine Ligand

Two independent molecules of the title solvated complex, [V(C16H14N2O2)O]·CH3OH, also known as [N,N′-bis(salicylidene)ethylenediamine]oxidovanadium(IV) or vanadyl salen, crystallize in the asymmetric unit. Each disordered methanol solvent molecule [occupancy ratios 0.678 (4):0.322 (4) and 0.750 (5):0.250 (5)] is linked to a [N,N′-bis(salicylidene)ethylenediamine]oxidovanadium(IV) molecule by an O—H...O hydrogen bond and to others by C—H...O hydrogen bonds. The resulting extended structure consists of a bilayer of molecules parallel to theabplane. Despite the fact that solvates are common in complexes derived from substituted analogues of theN,N′-bis(salicylidene)ethylenediamine ligand, the title solvate is the first one of [N,N′-bis(salicylidene)ethylenediamine]oxidovanadium(IV) to be structurally characterized. The two vanadyl species have very similar internal geometries, which are best characterized as distorted square-based pyramidal with the vanadium atom displaced from the N2O2basal plane by 0.5966 (9) Å in the direction of the doubly-bonded oxide ligand.

scholarly journals Crystal structure ofN,N′-dibenzyl-3,3′-dimethoxybenzidine

2018 ◽  
Vol 74 (3) ◽  
pp. 271-274
Author(s):  
Hansu Im ◽  
Jineun Kim ◽  
Changeun Sim ◽  
Tae Ho Kim
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Schiff Base ◽  
Hydrogen Bonds ◽  
Dft Calculations ◽  
Title Compound ◽  
Condensation Reaction ◽  
Asymmetric Unit ◽  
One Dimensional ◽  
Acidic Conditions

The title compound, (systematic name:N,N′-dibenzyl-3,3′-dimethoxy-1,1′-biphenyl-4,4′-diamine), C28H28N2O2, was synthesized by the reduction of a Schiff base preparedviaa condensation reaction betweeno-dianisidine and benzaldehyde under acidic conditions. The molecule lies on a crystallographic inversion centre so that the asymmetric unit contains one half-molecule. The biphenyl moiety compound is essentially planar. Two intramolecular N—H...O hydrogen bonds occur. The dihedral angle between the terminal phenyl and phenylene rings of a benzidine unit is 48.68 (6)°. The methylene C atom of the benzyl group is disordered over two sets of sites, with occupancy ratio 0.779 (18):0.221 (18). In the crystal, molecules are connected by hydrogen bonding betweeno-dianisidine O atoms and H atoms of the terminal benzyl groups, forming a one-dimensional ladder-like structure. In the data from DFT calculations, the central biphenyl showed a twisted conformation.

scholarly journals Crystal structure of pentakis(ethylenediamine-κ2N,N′)lanthanum(III) trichloride–ethylenediamine–dichloromethane (1/1/1)

2014 ◽  
Vol 70 (11) ◽  
pp. 424-426 ◽  
Author(s):  
Hope T. Sartain ◽  
Richard J. Staples ◽  
Shannon M. Biros
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Electron Density ◽  
Inversion Center ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Bypass Procedure ◽  
Hydrogen Bonding Network ◽  
Additional Hydrogen

We report here the crystal structure of a ten-coordinate lanthanum(III) metal coordinated by five bidentate ethylenediamine ligands, [La(C2H8N2)5]Cl3·C2H8N2·CH2Cl2. One free ethylenediamine molecule and three Cl−anions are also located in the asymmetric unit. The overall structure is held together by an extensive hydrogen-bonding network between the Cl−anions and the NH groups on the metal-bound ethylenediamine ligands. The free ethylenediamine molecule is held in an ordered position by additional hydrogen bonds involving both the chlorides and –NH groups on the metal-bound ligands. One highly disordered molecule of dichloromethane is located on an inversion center; however, all attempts to model this disorder were unsuccessful. The electron density in this space was removed using the BYPASS procedure [van der Sluis & Spek (1990).Acta Cryst.A46, 194–201].

3-(4-Oxocyclohexyl)propionic acid monohydrate: hydrogen bonding in the hydrate of a ζ-keto acid

2007 ◽  
Vol 63 (3) ◽  
pp. o1173-o1175
Author(s):  
Stephanie M. Witko ◽  
Mark Davison ◽  
Hugh W. Thompson ◽  
Roger A. Lalancette
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Carboxyl Group ◽  
Keto Acid ◽  
Carbonyl Groups ◽  
O 178 ◽  
Network Of Hydrogen Bonds

In the title crystal structure, C9H14O3·H2O, the water molecule accepts a hydrogen bond from the carboxyl group [O...O = 2.6004 (13) Å and O—H...O = 163°], while donating hydrogen bonds to the ketone [O...O = 2.8193 (14) Å and O—H...O = 178 (2)°] and the acid carbonyl groups [O...O = 2.8010 (14) Å and O—H...O = 174 (2)°]. This creates a network of hydrogen bonds confined within a continuous flat ribbon two molecules in width and extending in the [101] direction.

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