scholarly journals Crystal structure of benzyl N′-[(1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-ylidene]hydrazine-1-carbodithioate

2019 ◽  
Vol 75 (11) ◽  
pp. 1613-1619
Author(s):  
Nabeel Arif Tawfeeq ◽  
Huey Chong Kwong ◽  
Mohamed Ibrahim Mohamed Tahir ◽  
Thahira B. S. A. Ravoof
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Three Dimensional ◽  
The Other ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Small Deviations ◽  
Hydrogen Bonding Interactions ◽  
Dimensional Network ◽  
Structural Details

In the title hydrazinecarbodithioate derivative, C27H26N2O2S2, the asymmetric unit is comprised of four molecules (Z = 8 and Z′ = 4). The 4-methoxyphenyl rings are slightly twisted away from their attached olefinic double bonds [torsion angles = 5.9 (4)–19.6 (4)°]. The azomethine double bond has an s-trans configuration relative to one of the C=C bonds and an s-cis configuration relative to the other [C=C—C= N = 147.4 (6)–175.7 (2) and 15.3 (3)–37.4 (7)°, respectively]. The torsion angles between the azomethine C=N double bond and hydrazine-1-carbodithioate moiety indicate only small deviations from planarity, with torsion angles ranging from 0.9 (3) to 6.9 (3)° and from 174.9 (3) to 179.7 (2)°, respectively. The benzyl ring and the methylenesulfanyl moiety are almost perpendicular to each other, as indicated by their torsion angles [range 93.7 (3)–114.6 (2)°]. In the crystal, molecules are linked by C—H...O, N—H...S and C—H...π(ring) hydrogen-bonding interactions into a three-dimensional network. Structural details of related benzyl hydrazine-1-carbodithioate are surveyed and compared with those of the title compound.

scholarly journals N-Benzyl-N-[2-(N-benzyl-N′,N′,N′′,N′′-tetramethylguanidiniumyl)ethyl]-N′,N′,N′′,N′′-tetramethylguanidinium dibromide 1.5-hydrate

IUCrData ◽  
2016 ◽  
Vol 1 (1) ◽  
Author(s):  
Ioannis Tiritiris ◽  
Willi Kantlehner
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Three Dimensional ◽  
The Other ◽  
Planar Geometry ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Bond Character

The asymmetric unit of the hydrated title compound, C26H42N62+·2Br−·1.5H2O, comprises one cation, two bromide anions and one and a half water molecules, as one water molecule is fully occupied and the other is only half occupied [0.500 (6)]. Both bromide ions are disordered over two sites with refined occupancies of 0.938 (3):0.062 (3) and 0.520 (9):0.480 (9). The C—N bond lengths in both central C3N units of the bisguanidinium ion range between 1.336 (3) and 1.349 (3) Å, indicating a degree of double-bond character. The central C atoms are bonded to the three N atoms in a nearly ideal trigonal–planar geometry and the positive charges are delocalized in both CN3planes. The crystal structure is stabilized by a three-dimensional network of O—H...O, O—H...Br and C—H...Br hydrogen bonds.

scholarly journals Morpholine-4-carboxamidinium sulfate

IUCrData ◽  
2016 ◽  
Vol 1 (1) ◽  
Author(s):  
Ioannis Tiritiris ◽  
Willi Kantlehner
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Planar Geometry ◽  
Asymmetric Unit ◽  
Sulfate Ion ◽  
Double Bond Character ◽  
Dimensional Network ◽  
Bond Character

The asymmetric unit of the title salt, 2C5H12N3O+·SO42−, comprises two cations and one sulfate ion. In both cations, the C, N and O atoms of the morpholine rings are disordered over two sets of sites, with refined occupancies of 0.849 (3):0.151 (3) for cation I and 0.684 (4):0.316 (4) for cation II. The C—N bond lengths in both central C3N units of the carboxamidinium ions range between 1.253 (12) and 1.362 (5) Å, indicating a degree of double-bond character. The central C atoms are bonded to the three N atoms in a nearly ideal trigonal–planar geometry and the positive charges are delocalized in both CN3planes. The crystal structure is stabilized by a three-dimensional network of N—H...O hydrogen bonds between the cations and the sulfate ion. Scheme tiny font, charges and delocalized bonds almost invisible

scholarly journals Crystal structure of bis{N-[2-(dimethylamino)ethyl]quinolin-8-amine-κ3N,N′,N′′}nickel(II) dichloride 3.5-hydrate

2014 ◽  
Vol 70 (9) ◽  
pp. m339-m340
Author(s):  
Benson M. Kariuki ◽  
Abdul-Razak H. Al-Sudani
Keyword(s):  
Crystal Structure ◽  
Metal Ion ◽  
Complex Cation ◽  
Three Dimensional ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Hydrogen Bonding Interactions ◽  
Dimensional Network ◽  
Distorted Octahedral ◽  
Amine Ligands

In the title compound, [Ni(C13H17N3)2]Cl2·3.5H2O, the geometry of the NiN6complex cation is slightly distorted octahedral, with a facial arrangement of the two tridentateN-[2-(dimethylamino)ethyl]quinolin-8-amine ligands around the metal ion. The asymmetric unit consists of two independent complex half-molecules located on centres of inversion, together with two chloride counter-anions and 3.5 water molecules of solvation, one of which is disordered across an inversion centre. In the crystal, O—H...O, O—H...Cl and N—H...Cl hydrogen-bonding interactions form a three-dimensional network structure.

scholarly journals Crystal structure of 1,4-bis(3-ammoniopropyl)piperazine-1,4-diium bis[dichromate(VI)]

2016 ◽  
Vol 72 (5) ◽  
pp. 616-619
Author(s):  
S. Vetrivel ◽  
E. Vinoth ◽  
R. U. Mullai ◽  
R. Aruljothi ◽  
M. NizamMohideen
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Network Structure ◽  
Three Dimensional ◽  
Chair Conformation ◽  
The Other ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Piperazine Ring ◽  
Dimensional Network

The asymmetric unit of the organic–inorganic title salt, (C10H28N4)[Cr2O7]2, comprises one half of an 1,4-bis(3-ammoniopropyl)piperazinediium cation (the other half being generated by the application of inversion symmetry) and a dichromate anion. The piperazine ring of the cation adopts a chair conformation, and the two CrO4tetrahedra of the anion are in an almost eclipsed conformation. In the crystal, the cations and anions form a layered arrangement parallel to (001). N—H...O hydrogen bonds between the cations and anions and additional C—H...O interactions lead to the formation of a three-dimensional network structure.

scholarly journals (Z)-2,3-Dichloro-1,4-bis(4-chlorophenyl)but-2-ene-1,4-dione

2014 ◽  
Vol 70 (8) ◽  
pp. o861-o862 ◽  
Author(s):  
Ram K. Tittal ◽  
Satish Kumar ◽  
R. N. Ram
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Crystal Packing ◽  
The Other ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Compound C ◽  
Centroid Distance ◽  
Independent Molecules

The title compound, C16H8Cl4O2, crystallizes with two independent molecules in the asymmetric unit. Both molecules have aZconformation around the central double bond and they show significantly different C—C—C—O torsion angles between the aromatic ring and the carbonyl group [30.1 (7) and 3.9 (7)° in one molecule and 23.5 (7) and 9.3 (8)° in the other]. The crystal packing shows short halogen Cl...O [3.003 (5) and 3.246 (4) Å] and Cl...Cl [3.452 (2) Å] contacts and aromatic C—H...Cl and C—H...O interactions link the molecules, resulting in chains propogating along [100]. The crystal structure also features π–π stacking interactions between aromatic units of the two independent molecules, with a centroid–centroid distance of 3.9264 (6) Å.

scholarly journals Crystal structure of 2-[(dichloromethane)sulfonyl]pyridine

2014 ◽  
Vol 70 (12) ◽  
pp. o1272-o1272
Author(s):  
Zhiqiu Chen ◽  
Hembat Bolat ◽  
Xing Wan ◽  
Ya Li
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Aromatic Ring ◽  
Title Compound ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Compound C ◽  
Dimensional Network ◽  
Cl Atoms

The asymmetric unit of the title compound, C6H5Cl2NO2S, contains two molecules with similar conformations (r.m.s. overlay fit for the non-H atoms = 0.067 Å). Atoms attached to the pendent Csp3—S bond are arranged in a staggered conformation with one of the Cl atomsantito the C atom in the aromatic ring [C—S—C—Cl torsion angles = 178.41 (11) and −176.70 (13)°]. In the crystal, molecules are linked by C—H...N and C—H...O hydrogen bonds, generating a three-dimensional network, and weak aromatic π–π stacking is also observed [centroid–centroid separation = 3.8902 (17) Å].

scholarly journals Crystal structure of poly[diaqua(μ2-benzene-1,4-dicarboxylato-κ2O1:O4)(μ2-benzene-1,4-dicarboxylato-κ4O1,O1′:O4,O4′)bis(μ2-3,3′,5,5′-tetramethyl-4,4′-bipyrazole-κ2N:N′)dinickel(II)]

2015 ◽  
Vol 71 (6) ◽  
pp. m127-m128
Author(s):  
Chao Wu ◽  
Peng Cao
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Crystal Packing ◽  
Three Dimensional ◽  
The Other ◽  
Water Molecules ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Dimensional Network

The asymmetric unit of the polymeric title compound, [Ni(C8H4O4)(C10H14N4)(H2O)]n, contains one Ni2+cation, one coordinating water molecule, one 3,3′,5,5′-tetramethyl-4,4′-bipyrazole ligand and half each of two benzene-1,4-dicarboxylate anions, the other halves being generated by inversion symmetry. The Ni2+cation exhibits an octahedral N2O4coordination sphere defined by the O atoms of the water molecule and two different anions and the N atoms of two symmetry-relatedN-heterocycles. TheN-heterocycles and both anions bridge adjacent Ni2+cations into a three-dimensional network structure, with one of the anions in a bis-bidentate and the other in a bis-monodentate bridging mode. N—H...O and O—H...O hydrogen bonds between the N-heterocycles and water molecules as donor groups and the carboxylate O atoms as acceptor groups consolidate the crystal packing.

scholarly journals Crystal structure of tetrakis(isonicotinamide-κN)bis(thiocyanato-κN)cobalt(II)–isonicotinamide–ethanol (1/2/1)

2016 ◽  
Vol 72 (8) ◽  
pp. 1077-1080 ◽  
Author(s):  
Tristan Neumann ◽  
Inke Jess ◽  
Christian Näther
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Solvent Molecule ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
Hydrogen Bonding Interactions ◽  
Dimensional Network ◽  
Solvent Molecules

The asymmetric unit of the title compound, [Co(NCS)2(C6H6N2O)4]·2C6H6N2O·C2H5OH, comprises one CoIIcation, two thiocyanate anions, four coordinating and two solvent isonicotinamide molecules and one ethanol solvent molecule. The CoIIcations are octahedrally coordinated by four N-coordinating isonicotinamide ligands and two terminally N-bonded thiocyanate anions. These discrete complexes are linked by intermolecular N—H...O and N—H...S hydrogen-bonding interactions into a three-dimensional network. The two isonicotinamide and the ethanol solvent molecules are embedded in channels of this network and are linked through further N—H...O and N—H...N hydrogen bonds to the network. The ethanol solvent molecule is disordered over two sets of sites (occupancy ratio 0.6:0.4).

scholarly journals Crystal structure of 2,6-diaminopyridinium chloride

2016 ◽  
Vol 72 (3) ◽  
pp. 331-333
Author(s):  
Matthias Mastalir ◽  
Martina Schroffenegger ◽  
Berthold Stöger ◽  
Matthias Weil ◽  
Karl Kirchner
Keyword(s):  
Crystal Structure ◽  
Mirror Symmetry ◽  
Three Dimensional ◽  
The Other ◽  
Mirror Plane ◽  
Amino Group ◽  
Asymmetric Unit ◽  
Counter Anion ◽  
Dimensional Network ◽  
Polar Parts

The asymmetric unit of the title salt, C5H8N3+·Cl−, comprises one half of the 2,6-diaminopyridinium cation (the other half being completed by the application of mirror symmetry) and one Cl−counter-anion, also located on the mirror plane. The amino N atom shows a significant pyramidalization, with a dihedral angle of 30.4 (14)° between the least-squares planes of the amino group and the non-H atoms of the 2,6-diaminopyridinium moiety. In the crystal, the cationic molecules and Cl−counter-anions are arranged in sheets parallel to (001) consisting of alternating polar and non-polar parts associated with the the Cl−anions, pyridinium and amino moieties, and the pyridine rings, respectively. N—H...Cl interactions within the polar part, as well as slipped π–π interactions in the non-polar part, help to establish the three-dimensional network.

scholarly journals Crystal structure of 1,4,8,11-tetraazoniacyclotetradecane bis(dichromate) monohydrate from synchrotron data

2017 ◽  
Vol 73 (5) ◽  
pp. 755-758
Author(s):  
Dohyun Moon ◽  
Jong-Ha Choi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Water Molecule ◽  
Three Dimensional ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Intermolecular Hydrogen Bonds ◽  
Hydrogen Bonding Interactions ◽  
Dimensional Network ◽  
Dichromate Anions

The asymmetric unit of the hydrated title salt, (C10H28N4)[Cr2O7]2·H2O [C10H28N4= H4(cyclam) = 1,4,8,11-tetraazoniacyclotetradecane], contains two half-cations (both completed by crystallographic inversion symmetry), two dichromate anions and one water molecule. The two [CrO7]2−anions exhibit a nearly staggered conformation, with bridging angles of 133.37 (11) and 136.28 (12)°. The distortions of the dichromate anions are due to their participation in hydrogen-bonding interactions with the water molecule and the cations. Intermolecular hydrogen bonds involving the cyclam N—H groups and water O—H groups as donor groups, and the O atoms of the dichromate anions as acceptor groups give rise to a three-dimensional network.

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