scholarly journals Crystal structure of diaqua[5,10,15,20-tetrakis(4-bromophenyl)porphyrinato-κ4N]magnesium

2015 ◽  
Vol 71 (3) ◽  
pp. m73-m74 ◽  
Author(s):  
Nesrine Amiri ◽  
Soumaya Nasri ◽  
Thierry Roisnel ◽  
Gérard Simonneaux ◽  
Habib Nasri
Keyword(s):  
Phenyl Ring ◽  
Crystal Packing ◽  
Rotation Axis ◽  
Point Group ◽  
Group Symmetry ◽  
Mirror Plane ◽  
Asymmetric Unit ◽  
Porphyrin Macrocycle ◽  
Porphyrin Core ◽  
A Site

The title compound, [Mg(C44H24Br4N4)(H2O)2] or [Mg(TBrPP)(H2O)2], where TBrPP is the 5,10,15,20-tetrakis(4-bromophenyl)porphyrinato ligand, was obtained unintentionally as a by-product of the reaction of the [Mg(TBrPP)] complex with an excess of dimethylglyoxime in dichloromethane. The entire molecule exhibits point group symmetry 4/m. In the asymmetric unit, except for two C atoms of the phenyl ring, all other atoms lie on special positions. The MgIIatom is situated at a site with symmetry 4/m, while the N and the C atoms of the porphyrin macrocycle, as well as two C atoms of the phenyl ring and the Br atom lie in the mirror plane containing the porphyrin core. The H atoms of the axially bonded water molecule are incompatible with the fourfold rotation axis and are disordered over two sites. In the crystal, molecules are packed in rows along [001]. Weak intermolecular C—H...π and C—H...Br interactions, as well as O—H...Br hydrogen bonds, stabilize the crystal packing.

scholarly journals Syntheses and crystal structures of 2-(p-tolyl)-1H-perimidine hemihydrate and 1-methyl-2-(p-tolyl)-1H-perimidine

2022 ◽  
Vol 78 (2) ◽  
Author(s):  
Paulina Kalle ◽  
Sergei V. Tatarin ◽  
Marina A. Kiseleva ◽  
Alexander Yu. Zakharov ◽  
Daniil E. Smirnov ◽  
...  
Keyword(s):  
Water Molecule ◽  
Crystal Structures ◽  
Crystal Packing ◽  
Rotation Axis ◽  
Point Group ◽  
Group Symmetry ◽  
X Ray Diffraction ◽  
Hydrogen Atoms ◽  
H Nmr ◽  
Rotation Axes

The title compounds, 2-(4-methylphenyl)-1H-perimidine hemihydrate (1, C18H14N2·0.5H2O) and 1-methyl-2-(4-methylphenyl)-1H-perimidine (2, C19H16N2), were prepared and characterized by 1H NMR and single-crystal X-ray diffraction. The organic molecule of the hemihydrate lies on a twofold rotation axis while the water molecule lies on the intersection of three twofold rotation axes (point group symmetry 222). As a consequence, the hydrogen atoms that are part of the N—H group and the water molecule as well as the CH3 group of the p-tolyl ring are disordered over two positions. In compound 1, the perimidine and the 2-aryl rings are slightly twisted while its N-methylated derivative 2 has a more distorted conformation because of the steric repulsion between the N-methyl group and the 2-aryl ring. In the crystal structures, molecules of perimidine 2 are held together only by C—H...π contacts while the parent perimidine 1 does not exhibit this type of interaction. Its crystal packing is established by intermolecular N—H...O hydrogen bonds with the solvent water molecules and additionally stabilized by π–π stacking.

scholarly journals Crystal structure of tris[4-(dimethylamino)pyridinium] tris(oxalato-κ2O,O′)chromate(III) tetrahydrate

2015 ◽  
Vol 71 (11) ◽  
pp. 1408-1410 ◽  
Author(s):  
Noé Makon ma Houga ◽  
Frédéric Capet ◽  
Justin Nenwa ◽  
Gouet Bebga ◽  
Michel Foulon
Keyword(s):  
Complex Anion ◽  
Crystal Packing ◽  
Rotation Axis ◽  
Point Group ◽  
Three Dimensional ◽  
Group Symmetry ◽  
Dimensional Network ◽  
Distorted Octahedral ◽  
Additional Stabilization ◽  
Pyridinium Cations

In the title hybrid salt, (C7H11N2)3[Cr(C2O4)3]·4H2O, the central CrIIIion of the complex anion (point group symmetry 2) is coordinated by six O atoms from three chelating oxalate(2−) ligands in a slightly distorted octahedral coordination sphere. The Cr—O bond lengths vary from 1.9577 (11) to 1.9804 (11) Å, while the chelate O—Cr—O angles range from 82.11 (6) to 93.41 (5)°. The 4-(dimethylamino)pyridinium cations (one situated in a general position and one on a twofold rotation axis) are protonated at the pyridine N atoms. In the crystal, N—H...O and O—H...O hydrogen bonds link the cations and anions into a three-dimensional network. π–π interactions between the pyridine rings of adjacent cations provide additional stabilization of the crystal packing, with the closest centroid-to-centroid distances being 3.541 (1) and 3.575 (1) Å.

scholarly journals Crystal structure of di-μ-iodido-bis{[bis(piperidin-1-yl)methane-κ2N,N′]copper(I)}

2015 ◽  
Vol 71 (11) ◽  
pp. m193-m194
Author(s):  
Eva Rebecca Barth ◽  
Christopher Golz ◽  
Carsten Strohmann
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Iodine Atom ◽  
Chelate Ring ◽  
Point Group ◽  
Membered Ring ◽  
Group Symmetry ◽  
Mirror Plane ◽  
Point Group Symmetry ◽  
Asymmetric Unit

The title compound, [Cu2I2(C11H22N2)2], crystallizes as a symmetric dimer with one quarter of the molecule in the asymmetric unit. The copper(I) atom, the iodine atom and the central methylene C atom of the di(piperidin-1-yl)methane ligand lie on a mirror plane and the complete molecule exhibits point group symmetry 2/m. To the best of our knowledge it is the first diamine copper(I) complex containing a four-membered chelate ring. Compared to other diamine copper(I) iodide dimers, the title compound has a short Cu...Cu distance of 2.5137 (11) Å, but a long Cu—N bond length of 2.213 (3) Å. The I—Cu—I angle [121.84 (2)°] is large, and the N—Cu—N angle = 66.61 (13)° is the smallest one found for copper(I) diamine complexes. As a result of the four-membered ring, the ligands around the copper(I) atom have an extremely distorted tetrahedral arrangement. In the crystal, there are no significant intermolecular interactions present.

(Hexafluorosilicato-κ2F,F′)bis(1,10-phenanthroline-κ2N,N′)zinc(II) methanol monosolvate

2013 ◽  
Vol 69 (10) ◽  
pp. 1112-1115 ◽  
Author(s):  
Rüdiger W. Seidel ◽  
Christina Dietz ◽  
Jürgen Breidung ◽  
Richard Goddard ◽  
Iris M. Oppel
Keyword(s):  
Density Functional ◽  
Crystal Packing ◽  
Point Group ◽  
Solvent Molecule ◽  
Title Complex ◽  
Group Symmetry ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Distorted Octahedral Coordination ◽  
Distorted Octahedral

The title compound, [Zn(SiF6)(C12H8N2)2]·CH3OH, contains a neutral heteroleptic tris-chelate ZnIIcomplex,viz.[Zn(SiF6)(phen)2] (phen is 1,10-phenanthroline), exhibiting approximate molecularC2point-group symmetry. The ZnIIcation adopts a severely distorted octahedral coordination. As far as can be ascertained, the title complex represents the first structurally characterized example of a ZnIIcomplex bearing a bidentate-bound hexafluorosilicate ligand. A density functional theory study of the isolated [Zn(SiF6)(phen)2] complex was undertaken to reveal the influence of crystal packing on the molecular structure of the complex. In the crystal structure, the methanol solvent molecule forms a hydrogen bond to one F atom of the hexafluorosilicate ligand. The hydrogen-bonded assemblies so formed are tightly packed in the crystal, as indicated by a high packing coefficient (74.1%).

scholarly journals A [Cu3(μ3-O)]–pyrazolate metallacycle with terminal nitrate ligands exhibiting point group symmetry 3

2016 ◽  
Vol 72 (4) ◽  
pp. 492-494 ◽  
Author(s):  
Logesh Mathivathanan ◽  
Raquel Cruz ◽  
Raphael G. Raptis
Keyword(s):  
Hydrogen Bonds ◽  
Coordination Sphere ◽  
Title Compound ◽  
Complex Anion ◽  
Rotation Axis ◽  
Point Group ◽  
Group Symmetry ◽  
Nitrate Anion ◽  
Point Group Symmetry ◽  
Π Interactions

The trinuclear triangular cuprate anion of the title compound, tris[bis(triphenylphosphoranylidene)ammonium] tris(μ2-4-chloropyrazolato-κ2N:N′)-μ3-oxido-tris[(nitrato-κ2O,O′)cuprate(II)] nitrate monohydrate, (C36H30P2N)[Cu3(C3H2ClN2)3(NO3)3O]NO3·H2O, has point group symmetry 3., with the μ3-O atom located on the threefold rotation axis. The distorted square-pyramidal coordination sphere of the CuIIatom is completed by two N atoms oftrans-bridging pyrazolate groups and a chelating nitrate anion. The complex anion is slightly bent, with the nitrate and pyrazolate groups occupying positions above and below the Cu3plane, respectively. In the crystal, weak O—H...O and C—H...O hydrogen bonds, as well as π–π interactions, are present.

scholarly journals Bis(acetato-κO)bis(4,5-dimethylbenzene-1,2-diamine-κN)zinc

2012 ◽  
Vol 68 (8) ◽  
pp. m1040-m1040 ◽  
Author(s):  
David K. Geiger
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Crystal Packing ◽  
Rotation Axis ◽  
Asymmetric Unit

The structure of the title compound, [Zn(CH3COO)2(C8H12N2)2], has one half molecule in the asymmetric unit. The ZnIIatom is situated on a twofold rotation axis and is tetrahedrally coordinated by two N and two O atoms. The crystal packing displays intermolecular N—H...O hydrogen bonds and intramolecular N—H...O and N—H...N hydrogen bonding.

scholarly journals Crystal structure of tetrakis(μ3-2-{[1,1-bis(hydroxymethyl)-2-oxidoethyl]iminomethyl}phenolato)tetracopper(II) ethanol monosolvate 2.5-hydrate

2015 ◽  
Vol 71 (5) ◽  
pp. m116-m117
Author(s):  
Weilun Wang ◽  
Jingwen Ran
Keyword(s):  
Rotation Axis ◽  
Point Group ◽  
Solvent Molecule ◽  
Three Dimensional ◽  
Group Symmetry ◽  
Hydrogen Bond Interactions ◽  
Water Solvent ◽  
Phenol Hydroxy Group ◽  
Solvent Molecules ◽  
Hydroxy Groups

The title compound, [Cu4(C11H13NO4)4]·CH3CH2OH·2.5H2O, is an electronically neutral tetranuclear copper(II) complex with a cubane-like Cu4O4core. The complete molecule has point group symmetry 2. The phenol hydroxy group and one of the three alcohol hydroxy groups of each 2-{[tris(hydroxymethyl)methyl]iminomethyl}phenol ligand are deprotonated, while the secondary amine and the other two hydroxy groups remain unchanged. The CuIIatoms in the Cu4O4core are connected by four μ3-O atoms from the deprotonated alcohol hydroxy groups. Each of the pentacoordinated CuIIions has an NO4distorted square-pyramidal environment through coordination to the tridentate Schiff base ligands. The Cu—N/O bond lengths span the range 1.902 (4)–1.955 (4) Å, similar to values reported for related structures. There are O—H...O hydrogen-bond interactions between the complex molecules and the ethanol and water solvent molecules, leading to the formation of a three-dimensional network. The ethanol solvent molecule is disordered about a twofold rotation axis. One of the two independent water molecules is also located on this twofold rotation axis and shows half-occupancy.

scholarly journals Sodium selenite pentahydrate, Na2SeO3·5H2O

2013 ◽  
Vol 69 (11) ◽  
pp. i77-i78 ◽  
Author(s):  
Kurt Mereiter
Keyword(s):  
Crystal Structure ◽  
Sodium Selenite ◽  
Crystal Packing ◽  
Rotation Axis ◽  
The Other ◽  
Octahedral Coordination ◽  
Mirror Plane ◽  
Water Molecules ◽  
Trigonal Bipyramidal ◽  
Distorted Trigonal Bipyramidal

In the crystal structure of Na2SeO3·5H2O [disodium selenate(IV) pentahydrate], two Se, two selenite O atoms and one water O atom are located on a mirror plane, and one water O atom is located on a twofold rotation axis. The coordination of one Na+cation is distorted trigonal bipyramidal, formed by three equatorial H2O ligands and two axial selenite O atoms. The other Na+cation has an octahedral coordination by six water molecules. The two independent SeO3groups form almost undistorted trigonal pyramids, with Se—O bond lengths in the range 1.6856 (7)–1.7202 (10) Å and O—Se—O angles in the range 101.98 (3)–103.11 (5)°, and both are μ2-O:O-bonded to a pair of Na+cations. Hydrogen bonds involving all water molecules and selenite O atoms consolidate the crystal packing. Although anhydrous Na2SeO3and Na2TeO3are isotypic, the title compound is surprisingly not isotypic with Na2TeO3·5H2O. In the tellurite hydrate, all Na+cations have an octahedral coordination and the TeO3groups are bonded to Na+onlyviaone of their three O atoms.

scholarly journals Crystal structure of an unknown solvate of bis(tetra-n-butylammonium) [N,N′-(4-trifluoromethyl-1,2-phenylene)bis(oxamato)-κ4O,N,N′,O′]nickelate(II)

2015 ◽  
Vol 71 (6) ◽  
pp. 578-581
Author(s):  
François Eya'ane Meva ◽  
Dieter Schaarschmidt ◽  
Tobias Rüffer
Keyword(s):  
Rotation Axis ◽  
Point Group ◽  
Solvent Molecule ◽  
Three Dimensional ◽  
Group Symmetry ◽  
Acta Cryst ◽  
Coordination Environment ◽  
Dimensional Network ◽  
Square Planar ◽  
The Given

In the title compound, [N(C4H9)4]2[Ni(C11H3F3N2O6)] or [N(n-Bu)4]2[Ni(topbo)] [n-Bu =n-butyl and topbo = 4-trifluoromethyl-1,2-phenylenebis(oxamate)], the Ni2+cation is coordinated by two deprotonated amido N atoms and two carboxylate O atoms, setting up a slightly distorted square-planar coordination environment. The [Ni(topbo]2−anion lies on a twofold rotation axis. Due to an incompatibility with the point-group symmetry of the complete molecule, orientational disorder of the CF3group is observed. The tetrahedral ammonium cations and the anion are linked by weak intermolecular C—H...O and C—H...F hydrogen-bonding interactions into 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 plausible solvent molecule(s). The given chemical formula and other crystal data do not take into account the unknown solvent molecule.

scholarly journals Bis(1H-benzimidazole-κN3)bis[2-(naphthalen-1-yl)acetato-κ2O,O′]nickel(II) monohydrate

2012 ◽  
Vol 68 (4) ◽  
pp. m416-m416
Author(s):  
Fu-Jun Yin ◽  
Li-Jun Han ◽  
Zhao Hong ◽  
Xing-You Xu ◽  
Li Ren
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Title Compound ◽  
Lattice Water Molecule ◽  
Crystal Packing ◽  
Rotation Axis ◽  
Octahedral Geometry ◽  
Acetate Anion ◽  
Asymmetric Unit ◽  
Lattice Water

In the title compound, [Ni(C12H9O2)2(C7H6N2)2]·H2O, The NiIIcation is located on a twofold rotation axis and is six-coordinated in a distorted NiN2O4octahedral geometry. The asymmetric unit consists of a nickel(II) ion, one 2-(naphthalen-1-yl)acetate anion, a neutral benzotriazole ligand and one half of a lattice water molecule. The crystal packing is stabilized by O—H...O and N—H...O hydrogen bonds. The title compound is isotypic with its CdIIanalogue.

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