Browse
Submit Data
Databases
API
Help

Dataset Information

26 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Acetonitrile-[2-({bis[2,4,6-tris-(trifluorido-meth-yl)phen-yl]phosphan-yloxy}meth-yl)pyridine]-meth-ylpalladium(II) hexa-fluoro-anti-monate dichloro-methane hemisolvate.

ABSTRACT: In the title compound, [Pd(CH(3))(C(24)H(10)F(18)NOP)(CH(3)CN)][SbF(6)]·0.5CH(2)Cl(2), the Pd(II) atom has a distorted square-planar environment being coordinated by an acetonitrile N atom [Pd-N = 2.079 (3) Å], a methyl C atom [Pd-C = 2.047 (4) Å] and the bidentate ligand 2-({[2,4,6-tris-(trifluoro-meth-yl)phen-yl]phosphan-yloxy}meth-yl)pyridine (L). In L, the short distance of 3.621 (3) Å between the centroids of pyridine and benzene rings indicates the presence of a π-π inter-action. The crystal packing exhibits weak inter-molecular C-H⋯F contacts. The solvent mol-ecule has been treated as disordered between two positions of equal occupancy related by an inversion center.

SUBMITTER: Li L

PROVIDER: S-EPMC3051961 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Acetonitrile-[2-(1-{bis-[2,4,6-tris-(trifluoro-meth-yl)phen-yl]phosphan-yloxy}-1-methyl-eth-yl)pyridine]-methyl-palladium(II) hexa-fluoridoanti-monate dichloro-methane hemisolvate.

Project description:In the title compound, [Pd(CH(3))(C(26)H(14)F(18)NOP)(C(2)H(3)N)][SbF(6)]·0.5CH(2)Cl(2), the Pd(2+) cation has a distorted square-planar environment, being coordinated by the acetonitrile [Pd-N = 2.078 (8) Å] and methyl [Pd-C = 2.052 (9) Å] groups and the bidentate ligand 2-(1-{bis-[2,4,6-tris-(trifluoro-meth-yl)phen-yl]phosphan-yloxy}-1-methyl-eth-yl)pyridine (L). In L, one -CF(3) group is rotationally disordered between two orientations in a 1:1 ratio. The solvent mol-ecule was treated as disordered between two positions related by an inversion center with occupancies fixed at 0.5. The crystal packing exhibits weak inter-molecular C-H⋯F contacts.

| S-EPMC3051981 | biostudies-literature

Trichlorido[(meth-yl{2-[meth-yl(2-pyridyl-meth-yl)amino]eth-yl}amino)acetonitrile]iron(III) methanol hemisolvate.

Project description:The title compound, [FeCl(3)(C(12)H(18)N(4))]·0.5CH(3)OH, contains an Fe(III) ion in a distorted octa-hedral coordination environment. The neutral N,N',N''-tridentate ligand adopts a fac coordination mode, and chloride ligands lie trans to each of the three coordinated N atoms. In the crystal, the complexes form columns extending parallel to the approximate local threefold axes of the FeN(3)Cl(3) octa-hedra, and the columns are arranged so that the uncoordinated nitrile groups align in an anti-parallel manner and the pyridyl rings form offset face-to-face arrangements [inter-planar separations = 2.95?(1) and 3.11?(1)?Å; centroid-centroid distances = 5.31?(1) and 4.92?(1)?Å]. The methanol solvent mol-ecule is disordered about a twofold rotation axis.

| S-EPMC2971013 | biostudies-literature

2,4,6-Trimethyl-1,3,5-tris-(morpholino-meth-yl)benzene.

Project description:In the title compound, C(24)H(39)N(3)O(3), the H atoms of the methyl groups are disordered over two positions, with site-occupation factors fixed at 0.5. The three morpholino groups are arranged in an asymmetrical fashion with respect to the anchoring mesitylene ring and adopt chair conformations. Inter-molecular C-H?? inter-actions link the mol-ecules into a one-dimensional chain structure.

| S-EPMC2961465 | biostudies-literature

Tris(1H-benzimidazol-3-ium-2-ylmeth-yl)amine tris-(2,4,6-trinitro-phenolate) acetonitrile disolvate.

Project description:In the cation of the title salt, C(24)H(24)N(7) (3+)·3C(6)H(2)N(3)O(7) (-)·2C(2)H(3)N, the three benzimidazolium ring systems are oriented to each other at dihedral angles of 10.42 (7), 23.98 (7) and 22.17 (7)°. In the crystal, the cation links to the adjacent picrate anions via N-H⋯O hydrogen bonds; one of independent acetonitrile solvent mol-ecules is also linked to the cation via an N-H⋯N hydrogen bond.

| S-EPMC3379477 | biostudies-literature

1,3,5-Tris(4-meth-oxy-phen-yl)-1,3,5-triazinane-2,4,6-trione.

Project description:The complete mol-ecule of the title compound, C24H21N3O6, is generated by the application of threefold rotation symmetry about an axis perpendicular to the central ring. The mol-ecule exhibits a propeller-like shape. The dihedral angle between each benzene ring and the heterocyclic ring is 74.0 (1)°. The mol-ecules pack with no specific inter-molecular inter-actions between them. The SQUEEZE procedure in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148-155] was used to model disordered solvent mol-ecules, presumed to be acetone; the calculated unit-cell data do not take into account the presence of these.

| S-EPMC3998286 | biostudies-literature

{4-[(2,4-Dichloro-benzo-yloxy)meth-yl]-1-phenyl-1H-1,2,3-triazol-5-yl}methyl 2,4-dichloro-benzoate.

Project description:In the title molecule, C(24)H(15)Cl(4)N(3)O(4), the triazole ring makes dihedral angles of 72.02?(12), 81.60?(12) and 73.82?(11)°, respectively, with the adjacent phenyl ring and the two dichloro-benzene rings. In the crystal, a weak C-H?N inter-action, a short Cl?Cl contact [3.307?(2)?Å] and a ?-? stacking inter-action [centroid-centroid distance = 3.568?(4)?Å] are observed. An intra-molecular C-H?O inter-action is also present.

| S-EPMC3201422 | biostudies-literature

1,3,5-Tris{[3-(1H-benzotriazol-1-ylmeth-yl)phen-oxy]meth-yl}-2,4,6-trimethyl-benzene.

Project description:In the title compound, C(51)H(45)N(9)O(3), three 1-(1H-benzotriazol-1-ylmeth-yl)-3-phen-yloxy (bmph) ligands are bonded to the central benzene ring in an asymmetric arrangement, two bmph located on one side of the central benzene ring and the other bmph located on the opposite side of the central benzene ring. The dihedral angles between the central benzene ring and the three pendant phenoxy rings are 76.71?(14), 67.81?(13) and 70.67?(16)°. In the crystal structure, one bmph is disordered over two sites in a 0.611?(5):0.389?(5) ratio. Some of the methyl H atoms are equally disordered over two sets of sites. Inter-molecular C-H?N hydrogen bonding is present in the crystal structure.

| S-EPMC2959237 | biostudies-literature

2-{2,4,6-Tris(bromo-meth-yl)-3,5-bis-[(1,3-dioxoisoindolin-2-yl)meth-yl]benz-yl}iso-indoline-1,3-dione toluene monosolvate.

Project description:In the title compound, C36H24Br3N3O6·C7H8, the toluene solvent mol-ecule is associated with the receptor mol-ecule via C-H⋯π bonding. The planes of the phthalimido groups are inclined at 77.0 (1), 63.0 (1) and 77.8 (1)° with respect to the benzene ring. The mol-ecular conformation is stabilized by C-H⋯O and C-H⋯Br hydrogen bonds. The crystal structure features non-classical hydrogen bonds of the C-H⋯N, C-H⋯O and C-H⋯Br type, leading to a three-dimensional cross-linking of molecules. The pattern of non-covalent inter-molecular bonding is completed by O⋯Br halogen bonds [3.306 (3) Å], which link the receptor mol-ecules into infinite strands extending along the a-axis direction.

| S-EPMC3998546 | biostudies-literature

1,3,5-Tris(bromo-meth-yl)-2,4,6-trimeth-oxy-benzene.

Project description:There are three independent mol-ecules in the asymmetric unit of the title compound, C12H15Br3O3, two of which have approximate trigonal symmetry, the third being conformationally different as it adopts near mirror symmetry. The crystal structure features C-H?Br inter-actions, a weak C-H?O hydrogen bond, ?-? inter-actions [minimum ring centroid separation = 3.4927?(18)?Å] and a short Br?Br contact [3.5894?(5)?Å], resulting in a three-dimensional supramolecular network.

| S-EPMC3647873 | biostudies-other

Crystal structure of 2,4,6-tris-(cyclo-hex-yloxy)-1,3,5-triazine.

Project description:The title compound, C21H33N3O3, is a tri-substituted cyclo-hex-yloxy triazine. In the crystal, the triazine rings form (C3i-PU) Piedfort units. The inter-centroid distance of the π-π inter-action involving the triazine rings is 3.3914 (10) Å. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, forming ribbons propagating along [1-10]. There are also weak C-H⋯N and C-H⋯O contacts present, linking inversion-related ribbons, forming a three-dimensional structure.

| S-EPMC4645094 | 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