scholarly journals Bis{2-[(pyridin-2-yl)methylideneamino]benzoato-κ3N,N′,O}chromium(III) nitrate monohydrate

2014 ◽  
Vol 70 (4) ◽  
pp. m136-m136 ◽  
Author(s):  
Elena A. Buvaylo ◽  
Vladimir N. Kokozay ◽  
Olga Yu. Vassilyeva ◽  
Brian W. Skelton
Keyword(s):  
Site Occupancy ◽  
Complex Salt ◽  
Dihedral Angles ◽  
Water Molecules ◽  
Nitrate Anion ◽  
Schiff Base Ligands ◽  
Salt Hydrate ◽  
Solvent Water ◽  
Benzene Rings ◽  
Nitrate Anions

The title complex salt hydrate, [Cr(C13H9N2O2)2]NO3·H2O, comprises discrete cations, nitrate anions and solvent water molecules. The CrIIIatom is octahedrally coordinated by two anionic Schiff base ligands with the O atoms beingcis. The two ligands differ significantly with dihedral angles between the pyridine and benzene rings of 4.8 (2) and 24.9 (2)°. The nitrate anion and solvent water molecule were modelled as being disordered, with the major components having site-occupancy values of 0.856 (14) and 0.727 (16), respectively. The crystal is built of alternating layers of cations and of anions plus water molecules, stacked along thecaxis.

Aqua{5,5′-dihydroxy-2,2′-[1,2-phenylenebis(nitrilomethylidyne)]diphenolato-κ4 O,N,N′,O′}zinc(II) trihydrate

2007 ◽  
Vol 63 (11) ◽  
pp. m2838-m2839 ◽  
Author(s):  
Naser Eltaher Eltayeb ◽  
Siang Guan Teoh ◽  
Suchada Chantrapromma ◽  
Hoong-Kun Fun ◽  
Kamarulazizi Ibrahim
Keyword(s):  
Schiff Base ◽  
Dihedral Angles ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Apical Position ◽  
Coordination Environment ◽  
Tetradentate Schiff Base ◽  
Solvent Water ◽  
Benzene Rings ◽  
Coordinated Water

In the title complex, [Zn(C20H14N2O4)(H2O)]·3H2O, the ZnII center is in an approximately square-pyramidal coordination environment with the two N and two O atoms of the tetradentate Schiff base ligand forming the basal plane and the coordinated water molecule in the apical position. Three solvent water molecules complete the asymmetric unit. The dihedral angles between the two outer benzene rings of the Schiff base and the central benzene ring are 12.64 (14) and 17.25 (14)°. In the crystal structure, intermolecular O—H...O hydrogen bonds link the molecules into sheets parallel to the ab plane.

scholarly journals 3,5-Diamino-4H-1,2,4-triazol-1-ium 4-nitrobenzoate dihydrate

IUCrData ◽  
2017 ◽  
Vol 2 (2) ◽  
Author(s):  
Sanae Lahmidi ◽  
El Mokhtar Essassi ◽  
Mohammed Benchidmi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Dihedral Angles ◽  
Maximum Deviation ◽  
Water Molecules ◽  
Salt Hydrate ◽  
Π Interactions ◽  
Benzene Rings ◽  
The Mean

The crystal of the title salt hydrate, C2H6N5+·C7H4NO4−·2H2O, is built up from a 3,5-diamino-4H-1,2,4-triazol-1-ium cation linked to a 4-nitrobenzoate anion and to two water molecules through strong hydrogen bonds. The triazolyl ring is virtually planar, with the maximum deviation from the mean plane being 0.003 (1) Å. Small twists are noted in the anion with the dihedral angles between the ring and carboxylate and nitro groups being 7.82 (13) and 9.10 (15)°, respectively. In the crystal, molecules are linked by N—H...O, N—H...N, O—H...O and C—H...O interactions, forming layers parallel to (-101). The sheets are linked by O—H...O hydrogen bonds and π–π interactions between triazole and benzene rings [inter-centroid separation = 3.4967 (8) Å] to form a three-dimensional structure.

scholarly journals Crystal structure of (E)-3-{[2-(2,4-dichlorobenzylidene)hydrazin-1-yl]carbonyl}pyridinium chloride trihydrate

2015 ◽  
Vol 71 (2) ◽  
pp. o105-o106
Author(s):  
J. Josephine Novina ◽  
G. Vasuki ◽  
M. Suresh ◽  
M. Syed Ali Padusha
Keyword(s):  
Organic Cation ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Water Molecules ◽  
Solvent Water ◽  
Hydrated Salt ◽  
Dimensional Network ◽  
Benzene Rings ◽  
The Mean ◽  
Chloride Trihydrate

In the title hydrated salt, C13H10Cl2N3O+·Cl−·3H2O, the organic cation exhibits a dihedral angle of 8.26 (14)° between the mean planes of the pyridinium and benzene rings, and dihedral angles of 8.70 (15) and 15.93 (5)° between the mean planes of the hydrazide group and the benzene and pyridinium rings, respectively. In the crystal, N—H...O, N—H...Cl, C—H...O, C—H...Cl, O—H...O, O—H...N and O—H...Cl hydrogen bonds link the complex cations, chloride anions and solvent water molecules into a three-dimensional network.

scholarly journals Crystal structure of (E)-4-{4-[ethyl(2-hydroxyethyl)amino]styryl}-1-methylpyridinium nitrate hemihydrate

2015 ◽  
Vol 71 (2) ◽  
pp. o111-o112
Author(s):  
Hui Zhang ◽  
Mu-Hua Peng ◽  
Xiao-Juan Wang ◽  
Xiao-Ying Li
Keyword(s):  
Hydrogen Bonds ◽  
Lattice Water Molecule ◽  
Three Dimensional ◽  
Site Occupancy ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Lattice Water ◽  
Compound C ◽  
Benzene Rings ◽  
Nitrate Anions

The asymmetric unit of the title compound, C18H23N2O+·NO3−·0.5H2O, contains two independent 4-{4-[ethyl(2-hydroxyethyl)amino]styryl}-1-methylpyridin-1-ium cations, two nitrate anions and one lattice water molecule. In the cations, the pyridine ring is twisted with respect by 7.98 (12) and 18.42 (10)° to the benzene ring. In the crystal, the cations, the anions and the lattice water molecules are linked by O—H...O hydrogen bonds and weak C—H...O hydrogen bonds, forming a three-dimensional supramolecular architecture. π–π stacking occurs between pyridine and benzene rings of adjacent cations, the centroid–centroid distances being 3.8169 (15) and 3.8663 (14) Å. In the crystal, one of the independent cations is disordered, the central vinyl unit and the terminal hydroxylethyl group being disordered over two sets of sites with site occupancy factors of 0.600 (6) and 0.400 (6).

scholarly journals Bis[2-(2-aminoethyl)-1H-benzimidazole-κ2 N 2,N 3](nitrato-κ2 O,O′)cobalt(II) chloride trihydrate

2012 ◽  
Vol 68 (6) ◽  
pp. m711-m712
Author(s):  
Jing Zhao ◽  
Heng Zhang ◽  
Guoyi Zhu
Keyword(s):  
Three Dimensional ◽  
Water Molecules ◽  
Nitrate Anion ◽  
Coordination Environment ◽  
Distorted Octahedral Coordination ◽  
Dimensional Network ◽  
Distorted Octahedral ◽  
Benzene Rings ◽  
Chloride Trihydrate ◽  
Distorted Octahedral Coordination Environment

In the title compound, [Co(NO3)(C9H11N3)2]Cl·3H2O, the CoII atom is coordinated by four N atoms from two chelating 2-(2-aminoethyl)-1H-benzimidazole ligands and two O atoms from one nitrate anion in a distorted octahedral coordination environment. In the crystal, N—H...Cl, N—H...O, O—H...Cl and O—H...O hydrogen bonds link the complex cations, chloride anions and solvent water molecules into a three-dimensional network. π–π interactions between the imidazole and benzene rings and between the benzene rings are observed [centroid–centroid distances = 3.903 (3), 3.720 (3), 3.774 (3) and 3.926 (3) Å].

scholarly journals (E)-4-Methoxy-N′-[(6-methyl-4-oxo-4H-chromen-3-yl)methylidene]benzohydrazide monohydrate

2014 ◽  
Vol 70 (7) ◽  
pp. o784-o784 ◽  
Author(s):  
Yoshinobu Ishikawa ◽  
Kohzoh Watanabe
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Dihedral Angles ◽  
Water Molecules ◽  
Stacking Interactions ◽  
Solvent Water ◽  
Centroid Distance

In the title hydrate, C19H16N2O4·H2O, the 4H-chromen-4-one segment is slightly twisted, with a dihedral angle between the two six-membered rings of 3.30 (5)°. The dihedral angles between the plane of the pyranone ring and the hydrazide plane and between the planes of the pyranone ring and the benzene ring of thep-methoxybenzene unit are 26.69 (4) and 2.23 (3)°, respectively. The molecule is connected to the solvent water molecule by an N—H...O hydrogen bond. In the crystal, there are π–π stacking interactions between centrosymmetrically related pyranone rings [centroid–centroid distance = 3.5394 (9) Å], as well as bridges formed by the water moleculesviaO—H...O hydrogen bonds.

scholarly journals Tetrakis(1,10-phenanthroline)bis(μ-pyridine-2,6-dicarboxylato)(pyridine-2,6-dicarboxylato)dicopper(II)terbium(III) nitrate tetrahydrate

2012 ◽  
Vol 68 (8) ◽  
pp. m1084-m1085
Author(s):  
Wei Zhang
Keyword(s):  
Weak Interactions ◽  
Rotation Axis ◽  
Water Molecules ◽  
Nitrate Anion ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Coordination Environment ◽  
Nitrate Tetrahydrate ◽  
Nitrate Anions ◽  
Phenanthroline Ligands

The asymmetric unit of the title compound, [Cu2Tb(C7H3NO4)3(C12H8N2)4]NO3·4H2O, consists of one-half of theC2-symmetric trinuclear coordination cation, one-half of theC2-symmetric nitrate anion and two water molecules. In the coordination cation, the CuIIatom is coordinated by four N atoms from two 1,10-phenanthroline ligands and two O atoms from a bridging–chelating carboxylate group of the pyridine-2,6-dicarboxylate anion, completing a distorted N4O2octahedral coordination environment. The TbIIIatom, located on a twofold rotation axis, is nine-coordinated by three tridentate pyridine-2,6-dicarboxylate anions forming an N3O6donor set. The intramolecular Cu...Tb distance of 5.0592 (11) Å indicates weak interactions between the CuIIand TbIIIatoms. The coordination cations, nitrate anions and water molecules are connectedviaO—H...O hydrogen bonds into layers parallel to the (001) plane. Moreover, there are extensive π–π stacking interactions [centroid–centroid distances = 4.332 (7) and 3.878 (5) Å] between the phenanthroline ligands and between phenanthroline and pyridine-2,6-dicarboxylate ligands.

scholarly journals Crystal structure ofcatena-poly[[aquabis(4-formylbenzoato)-κ2O1,O1′;κO1-zinc]-μ-pyrazine-κ2N:N′]

2015 ◽  
Vol 71 (4) ◽  
pp. 402-405
Author(s):  
Gülçin Şefiye Aşkın ◽  
Fatih Çelik ◽  
Nefise Dilek ◽  
Hacali Necefoğlu ◽  
Tuncer Hökelek
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angles ◽  
Water Molecules ◽  
Polymeric Compound ◽  
Crystal Water ◽  
Pyrazine Ring ◽  
Carboxylate Groups ◽  
Polymeric Chains ◽  
Benzene Rings ◽  
Monodentate Ligands

The asymmetric unit of the title polymeric compound, [Zn(C8H5O3)2(C4H4N2)(H2O)]n, contains two molecular units. Each unit comprises two 4-formylbenzoate (FB) anions, one pyrazine molecule and one coordinating water molecule; the FB anions act either as bidentate or as monodentate ligands. The O atoms of the bidentately coordinating FB anions are disordered over two positions, and they were refined with fixed occupancy ratios of 0.75:0.25 and 0.70:0.30, respectively. In the ordered monodentately coordinating FB anions, the carboxylate groups are twisted away from the attached benzene rings (BandE) by 12.1 (2) and 9.2 (2)°, respectively. In the disordered FB anions, the corresponding angles are 14.1 (1) and 4.0 (2)° for benzene ringsAandD, respectively. Benzene ringsAandBare oriented at a dihedral angle of 45.7 (1)°,DandEat 23.2 (1)°. Pyrazine ringCmakes dihedral angles of 85.6 (1) and 72.7 (1)°, respectively, with benzene ringsAandB, and pyrazine ringFmakes dihedral angles of 87.0 (1) and 81.3 (1)° with benzene ringsDandE, respectively. The pyrazine ligands bridge the ZnIIcations, forming polymeric chains running parallel to theb-axis direction. Medium-strength intramolecular O—H...O hydrogen bonds link the water molecules to the carboxylate O atoms. In the crystal, water–carboxylate O—H...O hydrogen bonds link adjacent chains into layers parallel to thebcplane. The layers are linkedviaweak pyrazine–formyl C—H...O and formyl–carboxylate C—H...O hydrogen bonds. π–π contacts between the benzene rings, with centroid-to-centroid distances of 3.7765 (16), 3.7905 (15) and 3.8231 (16) Å, may further stabilize the structure. There are also weak C—H...π interactions present.

scholarly journals (E)-N-(4-{[1-(Prop-2-en-1-yl)-1H-1,2,3-triazol-4-yl]methoxy}benzylidene)morpholin-4-amine

2014 ◽  
Vol 70 (3) ◽  
pp. o289-o290 ◽  
Author(s):  
Mehmet Akkurt ◽  
Aliasghar Jarrahpour ◽  
Mehdi Mohammadi Chermahini ◽  
Pezhman Shiri ◽  
Namık Özdemir
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Site Occupancy ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Independent Molecule ◽  
Asymmetric Unit ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules

The asymmetric unit of the title compound, C17H21N5O2, contains two crystallographically independent molecules, which are linked by a C—H...N hydrogen bond. The morpholine rings of both molecules adopt distorted chair conformations. The dihedral angles between the triazole and benzene rings are 12.8 (3)° in the first independent molecule in which the –N=C– group between the morpholine and benzene rings is disordered [site-occupancy ratio = 0.576 (7):0.424 (7)] and 88.1 (2)° in the second independent molecule. In the crystal, molecules are linked by C—H...N hydrogen bonds along the [100] direction. In addition, one weak C—H...π interaction and two weak π–π stacking interactions [centroid–centroid distances = 3.840 (3) and 3.823 (2) Å] between the triazole rings of adjacent molecules are observed. The atoms of the terminal propenyl groups in both molecules are disordered over two sets of sites [site-occupancy ratios = 0.691 (10):0.309 (10) and 0.705 (15):0.295 (15)].

scholarly journals 9-Phenyl-4,5-diaza-9H-fluoren-9-ol monohydrate

2012 ◽  
Vol 68 (6) ◽  
pp. o1817-o1817
Author(s):  
Guo-Jie Yin ◽  
Gang-Bin Yang ◽  
Shi-Min Wang
Keyword(s):  
Phenyl Ring ◽  
Organic Molecules ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Solvent Water ◽  
Compound C ◽  
Dimensional Network

The title compound, C17H12N2O·H2O, was synthesized by the reaction of 4,5-diazafluoren-9-one with a Grignard reagent in ether (the reaction mixture being hydrolysed with saturated NH4Cl solution), and crystallizes with two organic molecules and two water molecules in the asymmetric unit. The 4,5-diazafluorene fragment is approximately planar, with r.m.s. deviations of 0.0448 and 0.0198 Å in the two molecules. The dihedral angles between the 4,5-diazafluorene planes and the phenyl ring are 80.49 (6) and 76.57 (7)°. The crystal packing features O—H...N and O—H...O hydrogen bonds involving the bridging solvent water molecules, which link the molecules into a three-dimensional network.

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