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Mer-[3-Phenyl-5-(2-pyridyl-?N)-1,2,4-triazol-1-ido-?N]bis-(2-quinolylphenyl-?C,N)iridium(III) deuterochloro-form disolvate.

ABSTRACT: In the title compound, [Ir(C(13)H(9)N(4))(C(15)H(10)N)(2)]·2CDCl(3), the coordination at iridium is octa-hedral, but with narrow ligand bite angles ranging from 74.85?(8) to 83.99?(8)°. The bond lengths at iridium show the expected trans influence, with Ir-N trans to C being appreciably longer than trans to N. The chelate rings are mutually perpendicular to a reasonable approximation [interplanar angles ranging from 77.79?(6) to 83.93?(7)°]. All ligands are approximately planar; the maximum inter-planar angles within ligands are ca 12°. One CDCl(3) solvent molecule is severly disordered and was excluded from the refinement.

SUBMITTER: Jones PG

PROVIDER: S-EPMC3009293 | biostudies-literature | 2010 Oct

REPOSITORIES: biostudies-literature

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mer-[3-Phenyl-5-(2-pyridyl-κN)-1,2,4-triazol-1-ido-κN]bis-(2-quinolylphenyl-κC,N)iridium(III) deuterochloro-form disolvate.

Jones Peter G PG Freund Andreas A Debeaux Marc M Kowalsky Wolfgang W Johannes Hans-Hermann HH

Acta crystallographica. Section E, Structure reports online 20101013 Pt 11

In the title compound, [Ir(C(13)H(9)N(4))(C(15)H(10)N)(2)]·2CDCl(3), the coordination at iridium is octa-hedral, but with narrow ligand bite angles ranging from 74.85 (8) to 83.99 (8)°. The bond lengths at iridium show the expected trans influence, with Ir-N trans to C being appreciably longer than trans to N. The chelate rings are mutually perpendicular to a reasonable approximation [interplanar angles ranging from 77.79 (6) to 83.93 (7)°]. All ligands are approximately planar; the maximum inte ...[more]

PMID: 21588839

Similar Datasets

mer-Bis[2-(1,3-benzothiazol-2-yl)phenyl-κC,N][3-phenyl-5-(2-pyridyl)-1,2,4-triazol-1-ido-κN,N]iridium(III) deuterochloro-form 3.5-solvate.

Project description:In the title compound, [Ir(C(13)H(9)N(4))(C(13)H(8)NS)(2)]·3.5CDCl(3), the coordination at iridium is octa-hedral, but with narrow ligand bite angles. The bond lengths at iridium show the expected trans influence, with the Ir-N bonds trans to C being appreciably longer than those trans to N. The chelate rings are mutually perpendicular, the inter-planar angles between them all lying within 6° of 90°. All ligands are approximately planar; the maximum inter-planar angles within ligands are ca 10°. The three ordered deuterochloro-form mol-ecules are all involved in C⋯D-A contacts that can be inter-preted as hydrogen bonds of various types. The fourth deuterochloroform is disordered over an inversion centre.

| S-EPMC3007894 | biostudies-literature

mer-Bis[3,5-difluoro-2-(2-pyrid-yl)phenyl-?C,N]{5-(2-pyridyl-?N)-3-[3-(4-vinyl-benz-yloxy)phen-yl]-1,2,4-triazol-1-ido}iridium(III) methanol solvate.

Project description:In the title compound, [Ir(C(11)H(6)F(2)N)(2)(C(22)H(17)N(4)O)]·CH(3)OH, the coordination at iridium is essentially octa-hedral, but with distortions associated with the bite angles of the ligands [76.25?(9)-80.71?(12)°] and the differing trans influences of C and N ligands [Ir-N = 2.04?Å (average) trans to N but 2.14?Å trans to C]. All three bidentate ligands have coordinating ring systems that are almost coplanar [inter-planar angles = 1.7?(1)-3.8?(2)°]. The vinyl-benzyl group is disordered over two positions with occupations of 0.653?(4) and 0.347?(4). The methanol solvent mol-ecule is involved in a classical O-H?N hydrogen bond to a triazole N atom.

| S-EPMC2980050 | biostudies-literature

3-Phenyl-1H-1,2,4-triazol-5-amine-5-phenyl-1H-1,2,4-triazol-3-amine (1/1).

Project description:In the title compound, C(8)H(8)N(4)·C(8)H(8)N(4), two tautomers, viz. 3-phenyl-1,2,4-triazol-5-amine and 5-phenyl-1,2,4-triazol-3-amine, are crystallized together in equal amounts. The 3-phenyl-1,2,4-triazol-5-amine mol-ecule is essentially planar; the phenyl ring makes a dihedral angle of 2.3?(2)° with the mean plane of the 1,2,4-triazole ring. In the 5-phenyl-1,2,4-triazol-3-amine tautomer, the mean planes of the phenyl and 1,2,4-triazole rings form a dihedral angle of 30.8?(2)°. The ?-electron delocalization of the amino group with the 1,2,4-triazole nucleus in the 3-phenyl-1,2,4-triazol-5-amine mol-ecule is more extensive than that in the 5-phenyl-1,2,4-triazol-3-amine tautomer. The mol-ecules are linked into a two-dimensional network parallel to (100) by N-H?N hydrogen bonds.

| S-EPMC2968046 | biostudies-literature

Diaqua-bis-[5-(pyrazin-2-yl-?N(1))-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-ido-?N(1)]cobalt(II) methanol disolvate.

Project description:The Co(II) ion in the title mononuclear compound, [Co(C(11)H(7)N(6))(2)(H(2)O)(2)]·2CH(3)OH, is located on an inversion center and is six-coordinated in a distorted octa-hedral geometry defined by four N atoms from two deprotonated 5-(pyrazin-2-yl-?N)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-ide (ppt) ligands and two water mol-ecules. In the crystal, the complex mol-ecules and lattice methanol mol-ecules are linked via O-H?N and O-H?O hydrogen bonds, generating a two-dimensional supra-molecular network parallel to (001). ?-? inter-actions between the triazole and pyrazine rings and between the pyridine rings are present [centroid-centroid distances = 3.686?(3) and 3.929?(4)?Å, respectively].

| S-EPMC3344341 | biostudies-literature

Diaqua-bis-{3-[4-(1H-imidazol-1-yl)phenyl]-5-(pyridin-2-yl-κN)-1H-1,2,4-triazol-1-ido-κN(1)}zinc.

Project description:The centrosymmetric mol-ecule of the title compound, [Zn(C(16)H(11)N(6))(2)(H(2)O)(2)], contains one Zn(2+) ion located on a center of symmetry, two 3-[4-(1H-imidazol-1-yl)phen-yl]-5-(pyridin-2-yl)-1H-1,2,4-triazol-1-ide (Ippyt) ligands and two coordinating water mol-ecules. The Zn(II) ion is six-coordinated in a distorted octa-hedral coordination geometry by four N atoms from two Ippyt ligands and by two O atoms from two water mol-ecules. Adjacent units are inter-connected though O-H⋯N hydrogen bonds, forming a three-dimensional network.

| S-EPMC3435604 | biostudies-literature

Diaqua-bis-{5-(pyridin-2-yl-κN)-3-[4-(pyri-din-4-yl)phenyl]-1H-1,2,4-triazol-1-ido-κN (1)}zinc.

Project description:The asymmetric unit of the title compound, [Zn(C18H12N5)2(H2O)2], consists a Zn(II) ion, located on an inversion center, a deprotonated 5-pyridin-2-yl-3-[4-(pyridin-4-yl)phen-yl]-1H-1,2,4-triazol-1-ido ligand and a water mol-ecule. The whole mol-ecule is generated by inversion symmetry. The Zn(II) ion has a distorted octa-hedral coordination geometry, defined by four N atoms from the two deprotonated organic ligands and two water O atoms. In the crystal, O-H⋯N hydrogen bonds link the mol-ecules, forming a three-dimensional network.

| S-EPMC3629490 | biostudies-literature

1-Phenyl-2-(1H-1,2,4-triazol-1-yl)ethanol.

Project description:In the title compound, C(10)H(11)N(3)O, the planar five- and six-membered rings are nearly parallel to each other, making a dihedral angle of 2.52?(5)°. Weak inter-molecular C-H?O hydrogen bonds link the mol-ecules into centrosymmetric dimers and strong inter-molecular O-H?N hydrogen bonds link the dimers into infinite chains along the b axis.

| S-EPMC2961775 | biostudies-literature

1-Phenyl-2-(1H-1,2,4-triazol-1-yl)ethanone.

Project description:In the mol-ecule of the title compound, C(10)H(9)N(3)O, the triazole and phenyl rings are nearly perpendicular to each other, with a dihedral angle of 88.72 (4)°. In the crystal structure, inter-molecular C-H⋯O and C-H⋯N hydrogen bonds link the mol-ecules. There are C-H⋯π contacts between the 1,2,4-triazole rings, and between the phenyl and 1,2,4-triazole rings, and there is a weak π-π contact between the 1,2,4-triazole and phenyl rings [centroid-to-centroid distance = 4.547 (1) Å].

| S-EPMC2962216 | biostudies-literature

(4-Butyl-1-methyl-1,2,4-triazol-5-yl-idene)[(1,2,5,6-η)-cyclo-octa-1,5-diene](tri-phenyl-phosphane)iridium(I) tetra-fluorido-borate.

Project description:A new triazole-based N-heterocyclic cationic carbene iridium(I) complex with a tetra-fluorido-borate counter-anion, [Ir(C8H12)(C7H13N3)(C18H15P)]BF4, has been synthesized and structurally characterized. The IrI atom of the cationic complex has an expected square-planar coordination environment with unexceptional bond lengths. There are several close F⋯H contacts between the cations and the anions in the range 2.36-2.58 Å, stabilizing the orientation of the out-sphere [BF4 -] counter-anion. In the crystal, C-H⋯π(ring) inter-actions are observed that orient the phenyl rings of the tri-phenyl-phosphane ligands.

| S-EPMC9462289 | biostudies-literature

N-Carbethoxy-N'-(3-phenyl-1H-1,2,4-triazol-5-yl)thiourea.

Project description:The title compound {systematic name: ethyl N-[N-(3-phenyl-1H-1,2,4-triazol-5-yl)carbamothio-yl]carbamate}, C(12)H(13)N(5)O(2)S, exists in the 3-phenyl-5-thio-ureido-1H-1,2,4-triazole tautomeric form stabilized by intra-molecular hydrogen bonding between the endocyclic NH H atom and the thio-ureido S atom. The mol-ecular structure is also stabilized by intra-molecular N-H⋯O=C hydrogen bonds arranged in an S(6) graph-set motif within the carbethoxy-thio-urea moiety. The mean planes of the phenyl and 1,2,4-triazole rings make a dihedral angle of 7.61 (11)°. In the crystal, the mol-ecules form two types of inversion dimers. Inter-molecular hydrogen bonds are arranged in R(2) (2)(6) and R(2) (2)(8) graph-set motifs, together forming a network parallel to (111).

| S-EPMC2979925 | biostudies-literature

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