scholarly journals Structure of cis-dichlorobis(1,10-phenanthroline)manganese(II) and cis-dichlorobis(2,2´-bipyridine)manganese(II)

2014 ◽  
Vol 7 (1) ◽  
pp. 15-19 ◽  
Author(s):  
Danica Čechová ◽  
Alena Martišková ◽  
Jan Moncol
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Octahedral Geometry ◽  
Stacking Interactions ◽  
Π Stacking ◽  
Pyridine Nitrogen

Abstract The crystal structures of the title compounds, [Mn(phen)2Cl2] (I) and [Mn(bipy)2Cl2] (II), have been determined at 150 K. The manganese atoms in both compounds are coordinated by four pyridine nitrogen atoms from two 1,10-phenanthroline or 4,4´-bipyridine ligands and two chloride anions, resulting in a distorted cis-MnN4Cl2 octahedral geometry. Both complexes are connected through C-H・・・Cl hydrogen bonds into frameworks. The π-π stacking interactions are observed in crystal structure of both ones.

scholarly journals Crystal structures of [M(N3)2(phen)2] compounds, M = Mn, Co or Cu and phen = 1,10-phenanthroline

2016 ◽  
Vol 9 (2) ◽  
pp. 152-157
Author(s):  
Petra Masárová ◽  
Jan Moncol
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Octahedral Geometry ◽  
Water Molecules ◽  
Stacking Interactions ◽  
Π Stacking ◽  
Pyridine Nitrogen ◽  
Nitrogen Donor ◽  
Supramolecular Chains

Abstract Crystal structures of the title compounds, [Mn(N3)2(phen)2] (1), [Co(N3)2(phen)2] (2) and [Cu(N3)2(phen)2] · 1.5 H2O (3), have been determined at 100 K. Central atoms of the above-mentioned compounds are coordinated by four pyridine nitrogen donor atoms from two 1,10-phenanthroline molecules and two nitrogen donor atoms of terminally coordinated azide anions, which resulted in a distorted {MN6} octahedral geometry. The π-π stacking interactions, as well as weak C—H∙∙∙N hydrogen bonds, were observed in all three compounds. Moreover, complex 3 revealed also supramolecular chains of the complex and water molecules linked together through O—H∙∙∙N hydrogen bonds.

scholarly journals Crystal structures of ethyl {2-[4-(4-isopropylphenyl)thiazol-2-yl]phenyl}carbamate and ethyl {2-[4-(3-nitrophenyl)thiazol-2-yl]phenyl}carbamate

2016 ◽  
Vol 72 (9) ◽  
pp. 1321-1325
Author(s):  
Elena V. Sukhonosova ◽  
Sergey A. Sokov ◽  
Gennady I. Ostapenko ◽  
Alexander S. Bunev ◽  
Pavel V. Dorovatovskii ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Stacking Interactions ◽  
Π Stacking

The title compounds, C21H22N2O2S (I) and C18H15N3O4S (II), are structural analogs of the alkaloid Thiosporine B. Both molecules adopt a near-planar V-shaped conformation, which is consolidated by intramolecular N—H...N and C—H...O hydrogen bonds. The crystal structure of (I) consists of mlecular stacks along theaaxis, in which the molecules are linked to each other by π(S)...π(C) interactions. In the crystal of (II), molecules are linked into chains by C—H...O hydrogen bonds and the chains are cross-linked into (100) sheets by π–π stacking interactions.

scholarly journals Structures of copper(II) 2-chlorobenzoate monohydrate and copper(II) 3,5-dichlorobenzoate trihydrate

2012 ◽  
Vol 5 (1) ◽  
pp. 15-20 ◽  
Author(s):  
Jana Medvecká ◽  
Jozef Halaška ◽  
Klaudia Jomova ◽  
Jan Moncol
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Crystal Structures ◽  
Mononuclear Complex ◽  
Stacking Interactions ◽  
Dimeric Complex ◽  
Π Stacking ◽  
Coordinated Water ◽  
Oxygen Atoms

Structures of copper(II) 2-chlorobenzoate monohydrate and copper(II) 3,5-dichlorobenzoate trihydrate The crystal structures of the title compounds, [Cu2(μ2-2-Clbz)4(H2O)2] (1) and [Cu(3,5-Cl2bz)2(H2O)3] (2), have been redetermined at 150 K. The compound 1 forms dimeric complex where two Cu2+ cations are bridged through four 2-chlorobenzoate ligands. The Cu2+ ion in 1 is pentacoordinated by four oxygen atoms of bridging 2-chlorobenzoate ligands and one coordinated water molecule. The compound 2 forms mononuclear complex, where the Cu2+ ion is pentacoordinated by two oxygen atoms of monodentate 3,5-dichlorobenzoate ligands and three coordinated water molecule. Both complexes are connected through O—H· · ·O hydrogen bonds into frameworks. The π-π stacking interactions are also observed in crystal structure of 2.

scholarly journals Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ4N]iron(II)

2014 ◽  
Vol 70 (2) ◽  
pp. m35-m35
Author(s):  
Jing-Wei Dai ◽  
Zhao-Yang Li ◽  
Osamu Sato
Keyword(s):  
Hydrogen Bonds ◽  
Octahedral Geometry ◽  
Title Complex ◽  
Stacking Interactions ◽  
Supramolecular Architecture ◽  
Two Dimensional ◽  
Π Stacking ◽  
Centroid Distance ◽  
Solvent Molecules ◽  
Amine Ligand

In the title complex, [Fe(NCS)2(C18H18N4)], the FeIIcation is chelated by a tris(2-pyridylmethyl)amine ligand and coordinated by two thiocyanate anions in a distorted N6octahedral geometry. In the crystal, weak C—H...S hydrogen bonds and π–π stacking interactions between parallel pyridine rings of adjacent molecules [centroid–centroid distance = 3.653 (3) Å] link the molecules into a two-dimensional supramolecular architecture. The structure contains voids of 124 (9) Å3, which are free of solvent molecules.

scholarly journals Crystal structure of 2-bromo-1,4-dihydroxy-9,10-anthraquinone

2014 ◽  
Vol 70 (10) ◽  
pp. o1130-o1130 ◽  
Author(s):  
Wataru Furukawa ◽  
Munenori Takehara ◽  
Yoshinori Inoue ◽  
Chitoshi Kitamura
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Stacking Interactions ◽  
Compound C ◽  
Π Stacking ◽  
Dimensional Network

In an attempt to brominate 1,4-dipropoxy-9,10-anthraquinone, a mixture of products, including the title compound, C14H7BrO4, was obtained. The molecule is essentially planar (r.m.s. deviation = 0.029 Å) and two intramolecular O—H...O hydrogen bonds occur. In the crystal, the molecules are linked by weak C—H...O hydrogen bonds, Br...O contacts [3.240 (5) Å], and π–π stacking interactions [shortest centroid–centroid separation = 3.562 (4) Å], generating a three-dimensional network.

scholarly journals Crystal structures of two 6-(2-hydroxybenzoyl)-5H-thiazolo[3,2-a]pyrimidin-5-ones

2015 ◽  
Vol 71 (7) ◽  
pp. 766-771
Author(s):  
Ligia R. Gomes ◽  
John Nicolson Low ◽  
Fernando Cagide ◽  
Fernanda Borges
Keyword(s):  
Hydrogen Bond ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Mechanism Of Formation ◽  
Π Stacking ◽  
Heterocyclic Moiety

The title compounds, 6-(2-hydroxybenzyl)-5H-thiazolo[3,2-a]pyrimidin-5-one, C13H8N2O3S, (1), and 6-(2-hydroxybenzyl)-3-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one, C14H10N2O3S, (2), were synthesized when a chromone-3-carboxylic acid, activated with (benzotriazol-1-yloxy)tripyrrolidinylphosphonium hexafluoridophosphate (PyBOP), was reacted with a primary heteromamine. Instead of the expected amidation, the unusual title thiazolopyrimidine-5-one derivatives were obtained serendipitously and a mechanism of formation is proposed. Both compounds present an intramolecular O—H...O hydrogen bond, which generates anS(6) ring. The dihedral angles between the heterocyclic moiety and the 2-hydroxybenzoyl ring are 55.22 (5) and 46.83 (6)° for (1) and (2), respectively. In the crystals, the molecules are linked by weak C—H...O hydrogen bonds and π–π stacking interactions.

scholarly journals Noncovalent Interactions between 1,3,5-Trifluoro-2,4,6-triiodobenzene and a Series of 1,10-Phenanthroline Derivatives: A Combined Theoretical and Experimental Study

Crystals ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 140 ◽  
Author(s):  
Yu Zhang ◽  
Jian-Ge Wang ◽  
Weizhou Wang
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Quantum Chemical ◽  
Halogen Bond ◽  
Noncovalent Interactions ◽  
Stacking Interactions ◽  
Halogen Bonds ◽  
Π Stacking ◽  
Π Stacking Interaction ◽  
Structural Competition

How many strong C−I⋯N halogen bonds can one 1,3,5-trifluoro-2,4,6-triiodobenzene molecule form in a crystal structure? To answer this question, we investigated in detail the noncovalent interactions between 1,3,5-trifluoro-2,4,6-triiodobenzene and a series of 1,10-phenanthroline derivatives by employing a combined theoretical and experimental method. The results of the quantum chemical calculations and crystallographic experiments clearly show that there is a structural competition between a C−I⋯N halogen bond and π⋯π stacking interaction. For example, when there are much stronger π⋯π stacking interactions between two 1,10-phenanthroline derivative molecules or between two 1,3,5-trifluoro-2,4,6-triiodobenzene molecules in the crystal structures, then one 1,3,5-trifluoro-2,4,6-triiodobenzene molecule forms only one C−I⋯N halogen bond with one 1,10-phenanthroline derivative molecule. Another example is when π⋯π stacking interactions in the crystal structures are not much stronger, one 1,3,5-trifluoro-2,4,6-triiodobenzene molecule can form two C−I⋯N halogen bonds with two 1,10-phenanthroline derivative molecules.

Crystal structures of 7-azaindole, an unusual hydrogen-bonded tetramer, and of two of its methylmercury(II) complexes

1990 ◽  
Vol 68 (1) ◽  
pp. 193-201 ◽  
Author(s):  
Pascal Dufour ◽  
Yves Dartiguenave ◽  
Michèle Dartiguenave ◽  
Nathalie Dufour ◽  
Anne-Marie Lebuis ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Nitrogen Atom ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Membered Ring ◽  
Pyridine Nitrogen Atom ◽  
Nitrate Ions ◽  
Pyridine Nitrogen ◽  
Independent Molecules ◽  
Hydrogen Bonded

Crystals of 7-azaindole ([Formula: see text], a = 11.312(4), b = 14.960(6), c = 15.509(5) Å, α = 102.86(3), β = 108.78(3), γ = 90.71(3)°, Z = 16, R = 0.052) contain tetrameric units of approximate S4 symmetry, in which the molecules are associated by means of four complementary N—H … N hydrogen bonds. [CH3Hg(7-azaindole)]NO3 ([Formula: see text], a = 7.818(3), b = 7.884(3), c = 9.135(4) Å, α = 97.89(3), β = 109.13(3), γ = 103.28(3)°, Z = 2, R = 0.039) contains well-separated nitrate ions and complex cations in which the methylmercury group is linearly bonded to the pyridine nitrogen atom, whereas the five-membered ring remains protonated. In the neutral [CH3Hg(azaindolate)] complex ([Formula: see text], a = 10.926(10), b = 11.333(8), c = 11.647(10) Å, α = 92.13(8), β = 104.83(9), γ = 111.86(7)°, Z = 6, R = 0.048), methylmercury groups have substituted the N—H proton in the five-membered ring for the three symmetry-independent molecules. Intermolecular secondary Hg … N bonds are found with pyridine nitrogens. Keywords: azaindole, methylmercury, crystal structure.

Bis{4-[(4-pyridyl)ethenyl]pyridinium} 4-sulfonatobenzoate trihydrate

2006 ◽  
Vol 62 (4) ◽  
pp. o1529-o1531 ◽  
Author(s):  
Li-Ping Zhang ◽  
Long-Guan Zhu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Water Molecules ◽  
Stacking Interactions ◽  
Two Dimensional ◽  
One Dimensional ◽  
Π Stacking ◽  
Dimensional Network ◽  
Hydrogen Bonded

In the crystal structure of the title organic proton-transfer complex, 2C12H11N2 +·C7H4O5S2−·3H2O, the cations form one-dimensional chains via intermolecular N—H...N hydrogen bonds and these chains, in turn, form a two-dimensional network through π–π stacking interactions. In addition, the anions and water molecules are connected into a two-dimensional hydrogen-bonded network through intermolecular O—H...O hydrogen bonds. The two motifs result in sheets of cations and anions stacked alternately.

scholarly journals The crystal structure of 3-chloro-2-(4-methylphenyl)-2H-pyrazolo[3,4-b]quinoline

2015 ◽  
Vol 71 (5) ◽  
pp. 567-570 ◽  
Author(s):  
Haliwana B. V. Sowmya ◽  
Tholappanavara H. Suresha Kumara ◽  
Jerry P. Jasinski ◽  
Sean P. Millikan ◽  
Hemmige S. Yathirajan ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Phenyl Ring ◽  
Pyrazole Ring ◽  
Stacking Interactions ◽  
Π Stacking ◽  
Ring Centroid

In the molecule of 3-chloro-2-(4-methylphenyl)-2H-pyrazolo[3,4-b]quinoline, C17H12ClN3, (I), the dihedral angle between the planes of the pyrazole ring and the methylated phenyl ring is 54.25 (9)°. The bond distances in the fused tricyclic system provide evidence for 10-π delocalization in the pyrazolopyridine portion of the molecule, with diene character in the fused carbocyclic ring. In the crystal, molecules of (I) are linked by two independent C—H...N hydrogen bonds, forming sheets containing centrosymmetricR22(16) andR64(28) rings, and these sheets are all linked together by π–π stacking interactions with a ring-centroid separation of 3.5891 (9) Å.

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