Browse
Submit Data
Databases
API
Help

Dataset Information

19 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of aceto-nitrile-[?(6)-1-methyl-4-(1-methyl-eth-yl)benzene][1-(pyrimidin-2-yl)-3H-indol-1-ium-2-yl-?(2) N,C]ruthenium(II) bis-(hexa-fluorido-anti-monate).

ABSTRACT: In the title compound, [Ru(C10H14)(C12H9N3)(CH3CN)][SbF6]2, the ruthenium(II) cation is ? (6)-coordinated by the para-cymene ligand with a Ru-centroid(? (6)-benzene) distance of 1.746?(2)?Å. Furthermore, ruthenium coordinations to the C and N atoms of the pyrimidyl indole ligand are found to be 1.986?(4) and 2.082?(3)?Å, respectively. The typical piano-stool coordination environment is saturated with an aceto-nitrile solvent mol-ecule with a Ru-N distance of 2.044?(3)?Å. The indolyl ligand is protonated at the C3 position with the N=C imine bond length appropriate to that of related 3H-indole-based complexes. In the crystal, the complex cation is linked to the SbF6 (-) ions through weak C-H?F hydrogen bonds.

SUBMITTER: Sollert C

PROVIDER: S-EPMC4647386 | biostudies-literature | 2015 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of aceto-nitrile-[η(6)-1-methyl-4-(1-methyl-eth-yl)benzene][1-(pyrimidin-2-yl)-3H-indol-1-ium-2-yl-κ(2) N,C]ruthenium(II) bis-(hexa-fluorido-anti-monate).

Sollert Carina C Orthaber Andreas A Pilarski Lukasz T LT

Acta crystallographica. Section E, Crystallographic communications 20150917 Pt 10

In the title compound, [Ru(C10H14)(C12H9N3)(CH3CN)][SbF6]2, the ruthenium(II) cation is η (6)-coordinated by the para-cymene ligand with a Ru-centroid(η (6)-benzene) distance of 1.746 (2) Å. Furthermore, ruthenium coordinations to the C and N atoms of the pyrimidyl indole ligand are found to be 1.986 (4) and 2.082 (3) Å, respectively. The typical piano-stool coordination environment is saturated with an aceto-nitrile solvent mol-ecule with a Ru-N distance of 2.044 (3) Å. The indolyl ligand is pr ...[more]

PMID: 26594403

Similar Datasets

Octa-?3-selenido-penta-kis-(tri-ethyl-phos-phane-?P)(tri-methyl-aceto-nitrile-?N)-octa-hedro-hexa-rhenium(III) bis-(hexa-fluorido-anti-monate) tri-methyl-aceto-nitrile monosolvate.

Project description:The crystal structure of the title compound, [Re6Se8{NCC(CH3)3}(Et3P)5](SbF6)2·NCC(CH3)3, contains a face-capped octa-hedral [Re6(?3-Se)8](2+) cluster core. The pseudo-centrosymmetric [Re6Se8](2+) cluster core is bonded through the Re atoms to five tri-ethyl-phosphane ligands and one tri-methyl-aceto-nitrile ligand. No significant interactions are observed between the cationic cluster, the SbF6 (-) anions and the trimethylacetonitrile solvent molecule.

| S-EPMC4120548 | biostudies-literature

(η-Penta-methyl-cyclo-penta-dien-yl)(η-toluene)-ruthenium(II) hexa-fluorido-phosphate.

Project description:In the title complex, [Ru(C(7)H(8))(C(10)H(15))]PF(6), the cation lies on a mirror plane and the anion lies on an inversion center. The distance between the Ru atom and the centroid of the benzene ring is 1.706 (5) Å and the distance between the Ru atom and the cyclo-penta-dienyl ring is 1.811 (5) Å. The crystal structure is stabilized by weak C-H⋯F hydrogen bonds. The H atoms of the methyl groups which lie on the mirror plane are disordered over two sites with equal occupancies.

| S-EPMC2983397 | biostudies-literature

2-(3-{(3R,4R)-4-Methyl-3-[meth-yl(7H-pyrrolo-[2,3-d]pyrimidin-4-yl)amino]-piperidin-1-yl}oxetan-3-yl)aceto-nitrile monohydrate.

Project description:In the title compound, C18H24N6O·H2O, the piperidine ring adopts a chair conformation with an N-C-C-C torsion angle of 39.5 (5)° between the cis-related substituents. The pyrrole N-H group forms a water-mediated inter-molecular hydrogen bond to one of the N atoms of the annelated pyrimidine ring. The water mol-ecule connects two organic mol-ecules and is disorderd over two positions (occupancies of 0.48 and 0.52). The crystal packing shows zigzag chains of alternating organic and water mol-ecules running parallel to the a axis.

| S-EPMC3998552 | biostudies-literature

fac-[1,2-Bis(pyridin-4-yl)ethane-?N]tricarbon-yl(1,10-phenanthroline-?(2) N,N')rhenium(I) hexa-fluorido-phosphate aceto-nitrile monosolvate.

Project description:The asymmetric unit of the title compound, [Re(C12H8N2)(C12H12N2)(CO)3]PF6.·CH3CN, contains one cation, one hexa-fluorido-phosphate anion and one aceto-nitrile solvent mol-ecule. The Re(I) ion is coordinated by two N atoms from the 1,10-phenanthroline ligand and one N atom from the 1,2-bis-(pyridin-4-yl)ethane ligand [mean Re-N = 2.191?(15)?Å] and by three carbonyl ligands [mean Re-C = 1.926?(3)?Å] in a distorted octa-hedral geometry. The electrostatic forces and weak C-H?F(O) hydrogen bonds pack cations and anions into the crystal with voids of 82?Å(3), which are filled by solvent mol-ecules. The crystal packing exhibits short inter-molecular O?O distance of 2.795?(5)?Å between two cations related by inversion.

| S-EPMC4120603 | biostudies-literature

2,3,3-Trimethyl-1-[4-(2,3,3-trimethyl-3H-indol-1-ium-1-yl)but-yl]-3H-indol-1-ium diiodide.

Project description:In the crystal of the title salt, C(26)H(34)N(2) (2+)·2I(-), the dication lies on a center of inversion that exists along the mid-point of the butyl chain; its five-membered ring is approximately planar (r.m.s. deviation = 0.011?Å). In the crystal, the iodide anion is disordered over two positions in a 1:1 ratio.

| S-EPMC3435730 | biostudies-literature

(Z)-N-[5-Bromo-2-(4-methyl-anilino)-3H-indol-3-yl-idene]-4-methyl-aniline oxide.

Project description:The crystal structure of the title compound, C(22)H(18)BrN(3)O, is stabilized by π-π contacts [centroid-centroid distance = 3.476 (2) Å] between five-membered rings as well as inter-molecular C-H⋯O and C-H⋯N hydrogen bonds. An intra-molecular N-H⋯O hydrogen bond occurs. The benzene rings make a dihedral angle of 59.89 (8)°. The dihedral angles between the fused ring systemand the two benzene rings are 3.46 (7) and 61.97 (7)°.

| S-EPMC3051780 | biostudies-literature

(η-Cyclo-penta-dien-yl)[η-diethyl eth-yl(phen-yl)malonate]iron(II) hexa-fluorido-phosphate.

Project description:At 223 (2) K, the complexed rings in the iron(II) complex cation of the title salt, [Fe(C(5)H(5))(C(15)H(20)O(4))]PF(6), are almost parallel [dihedral angle between planes = 4.10 (14)°]. Among the C atoms of the complexed arene ring, the quaternary C atom is located at the longest distance from the Fe atom. The F atoms of the PF(6) (-) anion were found to be equally disordered over two sites.

| S-EPMC2959750 | biostudies-literature

(2,2'-Bi-pyridine)-chlorido-[diethyl (2,2':6',2''-terpyridin-4-yl)phospho-nate]ruthenium(II) hexa-fluorido-phosphate aceto-nitrile/water solvate.

Project description:The cationic complex in the title compound, [RuCl(C10H8N2)(C19H20N3O3P)]PF6·0.83CH3CN·0.17H2O, is a water-oxidation precatalyst functionalized for TiO2 attachment via terpyridine phospho-nate. The The Ru(II) atom in the complex has a distorted octa-hedral geometry due to the restricted bite angle [159.50?(18)°] of the terpyridyl ligand. The dihedral angle between the least-squares planes of the terpyridyl and bipyridyl moieties is 86.04?(14)°. The mean Ru-N bond length for bi-pyridine is 2.064?(5)?Å, with the bond opposite to Ru-Cl being 0.068?Å shorter. For the substituted terpyridine, the mean Ru-N distance involving the outer N atoms trans to each other is 2.057?(6)?Å, whereas the bond length involving the central N atom is 1.944?(5)?Å. The Ru-Cl distance is 2.4073?(15)?Å. The P atom of the phospho-nate group lies in the same plane as its adjacent pyridyl ring, with the ordinary character of the bond between P and Ctpy [1.801?(6)?Å] allowing for free rotation of the terpyridine substituent around the P-Ctpy axis. The aceto-nitrile solvent mol-ecule was refined to be disordered with two water mol-ecules; occupancies for the acetontrile and water mol-ecules were 0.831?(9) and 0.169?(9), respectively. Also disordered was the PF6 (-) counter-ion (over three positions) and one of the eth-oxy substituents (with two positions). The crystal structure shows significant intra- and inter-molecular H?X contacts, especially some involving the Cl(-) ligand.

| S-EPMC3884400 | biostudies-literature

Crystal structure of μ-fluorido-bis-{(η(4)-cyclo-octa-diene)[hexa-fluorido-anti-monato(V)]platinum(II)} hexa-fluorido-anti-monate(V) hydrogen fluoride 0.75-solvate.

Project description:In the complex cation of the binuclear solvated title salt, [Pt2F(SbF6)2(C8H12)2]SbF6·0.75HF, an F atom bridges the two platinum(II) atoms with a bond angle of 123.3 (2)°. The corresponding Pt-F bond lengths are in the range of other fluorine-bridged binuclear platinum(II) complexes. Two of the three SbF6 (-) anions each coordinate with one F atom to one platinum(II) atom. Including the η(4)-bound cyclo-octa-diene (COD) ligands, the overall coordination sphere of each platinum(II) atom is square-planar. The third SbF6 (-) anion is not bound to the complex. Hydrogen fluoride is present in the crystal structure as a solvent disordered over three positions, each with an occupancy of 0.25. F⋯F distances of 2.5512 (7), 2.6076 (8) and 3.2215 (10) Å to surrounding SbF6 (-) anions are indicative of F-H⋯F hydrogen-bonding inter-actions although no H atoms could be localized for the disordered solvent mol-ecules. The resulting hydrogen-bonded network is three-dimensional.

| S-EPMC4704745 | biostudies-literature

2-Isopropyl-6-methyl-pyrimidin-4(3H)-one.

Project description:The mol-ecular structure of the title compound, C(8)H(12)N(2)O, indicates that 2-isopropyl-6-methyl-pyrimidin-4-ol (the enol-form) undergoes an enol-to-keto tautomerism during the crystallization process. The pyrimidin-4(3H)-one group is essentially planar, with a maximum deviation of 0.081 (1) Å for the O atom. In the crystal structure, symmetry-related mol-ecules are linked into centrosymmetic dimers via pairs of inter-molecular N-H⋯O hydrogen bonds, generating R(2) (2)(8) rings. These dimers are stacked along the a axis.

| S-EPMC3008064 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data