scholarly journals Crystal structure of [(E)-({2-[3-(2-{(1E)-[(carbamothioylamino)imino]methyl}phenoxy)propoxy]phenyl}methylidene)amino]thiourea with an unknown solvate

2015 ◽  
Vol 71 (7) ◽  
pp. o530-o531 ◽  
Author(s):  
Joel T. Mague ◽  
Shaaban K. Mohamed ◽  
Mehmet Akkurt ◽  
Sabry H. H. Younes ◽  
Mustafa R. Albayati
Keyword(s):  
Crystal Structure ◽  
Unit Cell Volume ◽  
Rotation Axis ◽  
Three Dimensional ◽  
Crystal Data ◽  
Acta Cryst ◽  
Dimensional Network ◽  
Benzene Rings ◽  
Title Molecule ◽  
Solvent Molecules

The title molecule, C19H22N6O2S2, has crystallographically imposedC2symmetry, with the central C atom lying on the rotation axis. The O—C—C—C torsion angle for the central chain is −59.22 (16)° and the dihedral angle between the planes of the benzene rings is 75.20 (7)°. In the crystal, N—H...O and N—H...S interactions link the molecules, forming a three-dimensional network encompassing channels running parallel to thecaxis, which account for about 20% of the unit-cell volume. The contribution to the scattering from the highly disordered solvent molecules in these channels was removed with the SQUEEZE routine [Spek (2015).Acta Cryst. C71, 9–18] inPLATON. The stated crystal data forMr, μetc.do not take these into account.

scholarly journals Crystal structure of triaqua(2,6-dimethylpyrazine-κN4)bis(thiocyanato-κN)manganese(II) 2,5-dimethylpyrazine disolvate

2015 ◽  
Vol 71 (12) ◽  
pp. m223-m224 ◽  
Author(s):  
Stefan Suckert ◽  
Susanne Wöhlert ◽  
Inke Jess ◽  
Christian Näther
Keyword(s):  
Crystal Structure ◽  
Rotation Axis ◽  
Complex Molecule ◽  
Three Dimensional ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Dimensional Network ◽  
Entire Complex ◽  
Solvent Molecules

In the crystal structure of the title complex, [Mn(NCS)2(C6H8N2)(H2O)3]·2C6H8N2, the MnIIcation is coordinated by two terminallyN-bonded thiocyanate anions, three water molecules and one 2,6-dimethylpyrazine ligand within a slightly distorted N3O3octahedral geometry; the entire complex molecule is generated by the application of a twofold rotation axis. The asymmetric unit also contains an uncoordinating 2,5-dimethylpyrazine ligand in a general position. Obviously, the coordination to the 2,6-dimethylpyrazine ligand is preferred because coordination to the 2,5-dimethylpyrazine is hindered due to the bulky methyl group proximate to the N atom. The discrete complexes are linked by water-O—H...N(2,6-dimethylpyzazine/2,5-dimethylpyzazine) hydrogen bonding, forming a three-dimensional network. In the crystal, molecules are arranged in a way that cavities are formed in which unspecified, disordered solvent molecules reside. These were modelled employing the SQUEEZE routine inPLATON[Spek (2015).Acta Cryst. C71, 9–18]. The composition of the unit cell does not take into account the presence of the unspecified solvent.

scholarly journals Crystal structure of an unknown tetrahydrofuran solvate of tetrakis(μ3-cyanato-κ3N:N:N)tetrakis[(triphenylphosphane-κP)silver(I)]

2015 ◽  
Vol 71 (10) ◽  
pp. 1262-1265
Author(s):  
Peter Frenzel ◽  
Dieter Schaarschmidt ◽  
Alexander Jakob ◽  
Heinrich Lang
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Acta Cryst ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Dimensional Network ◽  
Solvent Molecules ◽  
Set Up ◽  
The Given ◽  
Triphenylphosphine Ligand

In the title compound, [{[(C6H5)3P]Ag}4{NCO}4], a distorted Ag4N4-heterocubane core is set up by four AgIions being coordinated by the N atoms of the cyanato anions in aμ3-bridging mode. In addition, a triphenylphosphine ligand is datively bonded to each of the AgIions. Intramolecular Ag...Ag distances as short as 3.133 (9) Å suggest the presence of argentophilic (d10...d10) interactions. Five moderate-to-weak C—H...O hydrogen-bonding interactions are observed in the crystal structure, spanning a three-dimensional network. A region of electron density was treated with the SQUEEZE procedure inPLATON[Spek (2015).Acta Cryst.C71, 9–18] following unsuccessful attempts to model it as being part of disordered tetrahydrofuran solvent molecules. The given chemical formula and other crystal data do not take into account these solvent molecules.

scholarly journals Crystal structure of (E)-N′-(4-chlorobenzylidene)-4-methylbenzenesulfonohydrazide: a hexagonal polymorph

2014 ◽  
Vol 70 (12) ◽  
pp. o1250-o1251 ◽  
Author(s):  
J. Balaji ◽  
J. John Francis Xavier ◽  
S. Prabu ◽  
P. Srinivasan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Acta Cryst ◽  
Triclinic Space Group ◽  
Space Group ◽  
Compound C ◽  
Benzene Rings ◽  
Title Molecule

The title compound, C14H13ClN2O2S, crystallized in the enantiomorphic defining hexagonal space groupP61[Flack parameter = −0.02 (7)]. The partially hydrated form of the same compound, crystallizing in the triclinic space groupP-1, has been reported previously [Kiaet al.(2009b).Acta Cryst.E65, o1119], as has the crystal structure of the bromo derivative, also crystallizing in the space groupP-1 [Kiaet al.(2009a).Acta Cryst.E65, o821]. The title molecule is non-planar with the planes of the benzene rings being inclined to one another by 76.62 (13)°, and has anEconformation about the C=N bond. In the crystal, molecules are linkedviaN—H...O hydrogen bonds forming 61helical chains running along [001]. The chains are linkedviaC—H...O hydrogen bonds, C—H...π interactions and short Cl...O [3.015 (3) Å] interactions, forming a three-dimensional structure.

scholarly journals Crystal structure of 1,1′-[selanediylbis(4,1-phenylene)]bis(2-chloroethan-1-one)

2015 ◽  
Vol 71 (12) ◽  
pp. o935-o936 ◽  
Author(s):  
Hazem Bouraoui ◽  
Ali Boudjada ◽  
Noudjoud Hamdouni ◽  
Youcef Mechehoud ◽  
Jean Meinnel
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Three Dimensional ◽  
Torsion Angles ◽  
Axis Direction ◽  
Π Interactions ◽  
Dimensional Network ◽  
Benzene Rings ◽  
Title Molecule

In the title molecule, C16H12Cl2O2Se, the C—Se—C angle is 100.05 (14)°, with the dihedral angle between the planes of the benzene rings being 69.92 (17)°. The average endocyclic angles (Se—Car—Car; ar = aromatic) facing the Se atom are 120.0 (3) and 119.4 (3)°. The Se atom is essentially coplanar with the benzene rings, with Se—Car—Car—Cartorsion angles of −179.2 (3) and −179.7 (3)°. In the crystal, molecules are linkedviaC—H...O hydrogen bonds forming chains propagating along thea-axis direction. The chains are linkedviaC—H...π interactions, forming a three-dimensional network.

scholarly journals Crystal structure of ethyl 2-(2-fluorobenzylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-2,3-dihydro-5H-1,3-thiazolo[3,2-a]pyrimidine-6-carboxylate

2014 ◽  
Vol 70 (12) ◽  
pp. o1270-o1271 ◽  
Author(s):  
M. S. Krishnamurthy ◽  
Noor Shahina Begum
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Pyrimidine Ring ◽  
Thiazole Ring ◽  
Dihedral Angles ◽  
Rotation Axes ◽  
Dimensional Network ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Title Molecule

In the title molecule, C23H18F2N2O3S, the 4-fluoro-substituted and 2-fluoro-substituted benzene rings form dihedral angles of 88.16 (8) and 23.1 (1)°, respectively, with the thiazole ring. The pyrimidine ring adopts a flattened sofa conformation with thesp3-hydridized C atom forming the flap. In the crystal, pairs of weak C—H...O hydrogen bonds link molecules related by twofold rotation axes, formingR22(10) rings, which are in turn linked by weak C—H...N interactions to form chains of rings along [010]. In addition, weak C—H...π(arene) interactions link the chains into layers parallel to (001) and π–π interactions with a centroid–centroid distance of 3.836 (10) Å connect these layers into a three-dimensional network.

scholarly journals Crystal structure of 4′-allyl-4,5,6,7,2′,7′-hexachlorofluorescein allyl ester unknown solvate

2018 ◽  
Vol 74 (1) ◽  
pp. 83-87
Author(s):  
Lili Wang ◽  
Alexander S. Filatov ◽  
Gregory S. Engel
Keyword(s):  
Three Dimensional ◽  
Ring System ◽  
Helical Chain ◽  
Two Dimensional ◽  
Allyl Ester ◽  
Acta Cryst ◽  
Dimensional Network ◽  
Benzene Rings ◽  
Solvent Molecules ◽  
Supramolecular Aggregates

In the title compound, 4′-allyl-4,5,6,7,2′,7′-hexachlorofluorescein allyl ester {systematic name: prop-2-en-1-yl 2,3,4,5-tetrachloro-6-[2,7-dichloro-6-hydroxy-3-oxo-4-(prop-2-en-1-yl)-3H-xanthen-9-yl]benzoate}, C26H14Cl6O5, accompanied by unknown solvate molecules, the dihedral angle between the xanthene ring system (r.m.s. deviation = 0.046 Å) and the pentasubstituted benzene ring is 71.67 (9)°. Both allyl groups are disordered over two sets of sites in statistical ratios. The scattering contributions of the disordered solvent molecules (both Ph2O and CHCl3, as identified by NMR) were removed with thePLATONSQUEEZE algorithm [Spek (2015).Acta Cryst.C71, 9–18]. In the crystal, tetrameric supramolecular aggregates linked by O—H...O hydrogen bonds occur; these further interact with neighboring aggregates through C—Cl...π interactions arising from the benzene rings, forming infinite two-dimensional sheets. Each C6Cl4ring shifts in the direction perpendicular to the two-dimensional sheet, exhibiting a helical chain in which every C6Cl4ring is utilized as both a donor and an acceptor of Cl...π contacts. Thus, these two-dimensional sheets pack in a helical fashion, constructing a three-dimensional network.

scholarly journals Crystal structure of ethyl 4-[(1H-pyrazol-1-yl)methyl]benzoate

2014 ◽  
Vol 70 (12) ◽  
pp. o1287-o1287
Author(s):  
Ju-Xian Wang ◽  
Chao Feng
Keyword(s):  
Crystal Structure ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Three Dimensional ◽  
Methyl Benzoate ◽  
Side Chain ◽  
Π Interactions ◽  
Dimensional Network ◽  
Benzene Rings ◽  
Title Molecule

In the title molecule, C13H14N2O2, the dihedral angle between the pyrazole and benzene ring mean planes is 76.06 (11)°, and the conformation of the ethyl side chain isanti[C—O—C—C = −175.4 (3)°]. In the crystal, the only directional interactions are very weak C—H ...π interactions involving both the pyrazole and benzene rings, leading to the formation of a three-dimensional network.

scholarly journals Synthesis and crystal structure of (1,10-phenanthroline-κ2 N,N′)[2-(1H-pyrazol-1-yl)phenyl-κ2 N 2,C 1]iridium(III) hexafluoridophosphate with an unknown number of solvent molecules

2020 ◽  
Vol 76 (6) ◽  
pp. 803-806
Author(s):  
Juxiang Zeng ◽  
Guodong Tang ◽  
Jun Qian
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Solvent Molecule ◽  
Three Dimensional ◽  
Group Symmetry ◽  
Acta Cryst ◽  
Dimensional Network ◽  
Counter Ions ◽  
Distorted Octahedral ◽  
Solvent Molecules

The cationic complex in the title compound, [Ir(C9H7N2)2(C12H8N2)]PF6, comprises two phenylpyrazole (ppz) cyclometallating ligands and one 1,10-phenanthroline (phen) ancillary ligand. The asymmetric unit consists of one [Ir(ppz)2(phen)]+ cation and one [PF6]− counter-ion. The central IrIII ion is six-coordinated by two N atoms and two C atoms from the two ppz ligands as well as by two N atoms from the phen ligand within a distorted octahedral C2N4 coordination set. In the crystal structure, the [Ir(ppz)2(phen)]+ cations and PF6 − counter-ions are connected with each other through weak intermolecular C—H...F hydrogen bonds. Additional C—H...π interactions between the rings of neighbouring cations consolidate the three-dimensional network. Electron density associated with additional disordered solvent molecules inside cavities of the structure was removed with the SQUEEZE procedure in PLATON [Spek (2015). Acta Cryst. C71, 9–18]. The given chemical formula and other crystal data do not take into account the unknown solvent molecule(s). The title compound has a different space-group symmetry (C2/c) from its solvatomorph (P21/c) comprising 1.5CH2Cl2 solvent molecules per ion pair.

scholarly journals Crystal structure of 1-(2-chloroacetyl)-2,6-bis(4-fluorophenyl)-3,3-dimethylpiperidin-4-one

2014 ◽  
Vol 70 (10) ◽  
pp. 262-264 ◽  
Author(s):  
S. Jothivel ◽  
Jibon Kotoky ◽  
S. Kabilan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Three Dimensional ◽  
Piperidine Ring ◽  
Boat Conformation ◽  
Π Interactions ◽  
Dimensional Network ◽  
Benzene Rings ◽  
Title Molecule

In the title molecule, C21H20ClF2NO2, the piperidine ring adopts a slightly distorted boat conformation. The two benzene rings form a dihedral angle of 87.43 (1)°. A weak intramolecular C—H...π interaction is observed. In the crystal, weak C—H...O hydrogen bonds and weak C—H...π interactions connect the molecules, forming a three-dimensional network.

scholarly journals Crystal structure of di-μ-aqua-μ-(pyrazineN,N′-dioxide)-κ2O:O-bis(diaquasodium) tetraphenylborate dihydrate pyrazineN,N′-dioxide monosolvate

2015 ◽  
Vol 71 (12) ◽  
pp. 1467-1470
Author(s):  
Elaine P. Boron ◽  
Kelsey K. Carter ◽  
Jacqueline M. Knaust
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Rotation Axis ◽  
Point Group ◽  
Three Dimensional ◽  
Group Symmetry ◽  
Coordination Networks ◽  
Dimensional Network ◽  
Solvent Molecules ◽  
Water Ligands

The search for novel lanthanide coordination networks using pyrazineN,N′-dioxide (pzdo, C4H4N2O2) as a structure-directing unit, led to the synthesis and the structure determination of the title compound, [Na2(C4H4N2O2)(H2O)6][B(C6H5)4]2·C4H4N2O2·2H2O. The crystal structure is comprised of discrete [{Na(H2O)2}2(μ-H2O)2(μ-pzdo)]2+cations and tetraphenylborate anions, as well as pzdo and H2O solvent molecules. The dinuclear cation is located about a twofold rotation axis, and the symmetry-related NaIatoms display a distorted square-pyramidal coordination sphere defined by two O atoms of terminal water ligands, two O atoms of bridging water ligands and one O atom of a bridging pzdo ligand. In the crystal, O—H...O hydrogen bonds link the dinuclear cation and solvent pzdo molecules (point-group symmetry -1) into rectangular grid-like layers parallel to thebcplane. Additional C—H...O, O—H...O, C—H...π and O—H...π interactions link the anion and solvent water molecules to the layers. The layers are further linked into a three-dimensional network through a combination of C—H...π and O—H...π hydrogen bonds involving the tetraphenylborate anion.

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