Browse
Submit Data
Databases
API
Help

Dataset Information

23 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3,5-Bis(3-butylimidazolium-1-ylmethyl)toluene bis(hexafluorophosphate).

ABSTRACT: IN THE TITLE COMPOUND [SYSTEMATIC NAME: 3,3'-Dibutyl-1,1'-(5-methyl-m-phenyl-enedimethyl-ene)diimidazol-1-ium bis-(hexa-fluoridophosphate)], C(23)H(34)N(4) (2+)·2PF(6) (-), the imidazole rings are inclined at angles of 68.06?(7) and 75.05?(8)° with respect to the central benzene ring. In the crystal, mol-ecules are linked into one-dimensional columns along [010] via weak inter-molecular C-H?F hydrogen bonds. The crystal structure is further consolidated by weak C-H??(arene) inter-actions. One of the n-butyl groups is disordered over two sites with refined occupancies of 0.694?(5) and 0.306?(5). In addition, four of the F atoms of one of the PF(6) (-) cations are disordered over two sites with occupancies of 0.64?(3) and 0.36?(3).

SUBMITTER: Haque RA

PROVIDER: S-EPMC3009333 | biostudies-literature | 2010 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3,5-Bis(3-butylimidazolium-1-ylmethyl)toluene bis(hexafluorophosphate).

Haque Rosenani A RA Washeel Abbas A Teoh Siang Guan SG Quah Ching Kheng CK Fun Hoong-Kun HK

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

IN THE TITLE COMPOUND [SYSTEMATIC NAME: 3,3'-Dibutyl-1,1'-(5-methyl-m-phenyl-enedimethyl-ene)diimidazol-1-ium bis-(hexa-fluoridophosphate)], C(23)H(34)N(4) (2+)·2PF(6) (-), the imidazole rings are inclined at angles of 68.06 (7) and 75.05 (8)° with respect to the central benzene ring. In the crystal, mol-ecules are linked into one-dimensional columns along [010] via weak inter-molecular C-H⋯F hydrogen bonds. The crystal structure is further consolidated by weak C-H⋯π(arene) inter-actions. One of ...[more]

PMID: 21588994

Similar Datasets

3,5-Bis(3-methyl-imidazolium-1-ylmeth-yl)toluene bis-(hexa-fluoro-phosphate).

Project description:The asymmetric unit of the title N-heterocyclic carbene compound, C(17)H(22)N(4) (2+)·2PF(6) (-), consists of one N-heterocyclic carbene dication and two hexa-fluoro-phosphate anions. The two imidazole rings are twisted away from but to the same side of the central toluene ring, making dihedral angles of 76.69?(7) and 78.03?(7)° with the central ring. In the crystal, the components are linked by C-H?F interactions, generating a three-dimensional network.

| S-EPMC2983672 | biostudies-literature

Bis(3,5-dimethyl-pyridine-?N)bis-(tri-tert-butoxy-silanethiol-ato-?S)chromium(II) toluene solvate.

Project description:In the title chromium silanethiol-ate, [Cr(C(12)H(27)O(3)SSi)(2)(C(7)H(9)N)(2)]·C(7)H(8), the Cr(II) atom is coordinated by two S and two N atoms in a distorted square-planar geometrical arrangement. The mononuclear mol-ecule lies on a twofold axis that passes through the pyridine N atoms. The toluene solvent mol-ecule is equally disordered about a twofold axis.

| S-EPMC2969383 | biostudies-literature

1,2-Bis{[3,5-bis-(2,6-diisopropyl-phen-yl)phen-yl]imino}-acenaphthene toluene monosolvate.

Project description:In the title compound, C(72)H(80)N(2)·C(7)H(8), the acenaphthene ring system is essentially planar, with a maximum deviation of 0.041?(3)?Å. The benzene rings bonded to the the N atoms are essentially parallel, forming a dihedral angle of 0.80?(11)°, and these rings form dihedral angles of 87.49?(9) and 88.25?(10)° with the mean plane of the acenaphthene ring system. The methyl C atoms of three of the isopropyl groups are disordered of two sets of sites of equal occupancy.

| S-EPMC3200865 | biostudies-other

A new vanadium (III) complex of 2,6-bis(3,5-diphenylpyrazol-1-ylmethyl)pyridine as a catalyst for ethylene polymerization.

Project description:The tridentate ligand 2,6-bis(3,5-diphenylpyrazol-1-ylmethyl)pyridine, abbreviated as 2,6-[(3,5-ph?pz-CH?)?-py], a new pyridine-pyrazole derivative, was prepared from 2,6-bis(bromomethyl)pyridine and 3,5-diphenylpyrazole. The ligand was characterized by means of elemental analyses, ATR-IR, ¹H- and ¹³C-NMR spectroscopy and single crystal X-ray crystallography. Using this ligand, a new mononuclear vanadium (III) complex, {2,6-[(3,5-ph?pz)CH?]?py}VCl? was prepared and characterized by elemental analysis, ATR-IR and HR-MS. The complex was investigated as a catalyst for ethylene polymerization and compared with 2,6-[(3,5-Me?pz)CH?]?py}VCl? to explore the effect of the substituent on the pyrazolyl rings on ethylene polymerization. High catalytic activity was observed at ambient temperature. After treatment with AlEtCl?, these complexes showed high activity for ethylene polymerization converting ethylene to highly linear polyethylene and affording high molecular weight polymers (up to 1.0 × 10? g/mol) with unimodal molecular weight distributions.

| S-EPMC6270057 | biostudies-literature

{μ-1,3-Bis[(3,5-dimethyl-pyrazol-1-yl)meth-yl]benzene-κN:N}di-μ-chlorido-bis-[chloridopalladium(II)] toluene solvate.

Project description:In the title complex, [Pd(2)Cl(4)(C(18)H(22)N(4))]·C(7)H(8), each of the two four-coordinated Pd(II) atoms is in a slightly distorted square-planar geometry, defined by one N atom from the ligand, two bridging Cl atoms and one terminal Cl atom. Inter-molecular C-H⋯π inter-actions between the pyrazole ring H atom and the toluene ring stabilize the crystal structure.

| S-EPMC2969090 | biostudies-literature

Bis(?-3,5-difluorobenzoato)bis[(3,5-di-fluorobenzoato)dimethyltin(IV)].

Project description:In the dinuclear title complex, [Sn(2)(CH(3))(4)(C(7)H(3)F(2)O(2))(4)], the Sn(IV) atom is chelated by two 3,5-difluoro-benzoate (dfb) anions and coordinated by two methyl groups while an O atom from the adjacent dfb anion bridges the Sb atom with a longer Sb-O bond distance of 2.793?(4)?Å. The complex mol-ecule has 2 symmetry and the Sn(IV) atom is in a distorted penta-gonal-bipyramidal coordination geometry. In the crystal, mol-ecules are connected by C-H?O and C-H?F hydrogen bonds.

| S-EPMC3051437 | biostudies-literature

1,2-Bis(1H-pyrrol-2-ylmethyl-ene)diazane monohydrate.

Project description:The mol-ecular structure of title compound, C(10)H(10)N(4)·H(2)O, has an inversion centre located on the mid-point of the N-N bond of the mol-ecule. A twofold rotation axis passes through the water O atom. In the crystal structure, a two-dimensional network is constructed through N-H?O and O-H?N hydrogen bonds.

| S-EPMC2977307 | biostudies-literature

Cinnarizinium bis-(p-toluene-sulfonate) dihydrate.

Project description:THE ASYMMETRIC UNIT OF THE TITLE SALT [SYSTEMATIC NAME: 1-benzhydryl-4-cinnamylpiperazine-1,4-diium bis-(p-toluene-sulfonate) dihydrate], C26H30N2 (2+)·2C7H7O3S(-)·2H2O, consists of a diprotonated cinnarizinium cation hydrogen bonded through two water mol-ecules to two independent p-toluene-sulfonate anions, one which is disordered over two sets of sites in a 0.793?(3):0.207?(3) ratio. In the cation, the piperazine ring adopts a chair configuration and contains two positively charged N atoms with quarternery character. The dihedral angle between the two benzene rings in the benzhydr-yl group is 71.8?(1)°. The benzene ring flanked opposite the piperazine ring is twisted by 75.9?(9) and 8.8?(3)° from these two benzene rings. In the crystal, the [N-H?Owater-H?O( S)]2 hydrogen-bonded asymmetric unit is connected by further O-H?O hydrogen bonds linking the components into chains along [100].

| S-EPMC3629520 | biostudies-literature

Bis[(2-methyl-benz-yl)bis-(pyridin-2-ylmethyl-κN)amine-κN]manganese(II) bis-(perchlorate).

Project description:In the title complex, [Mn(C20H21N3)2](ClO4)2, two tridentate (2-methyl-benz-yl)bis-(pyridin-2-ylmeth-yl)amine (L) ligands form the Mn(II) complex [MnL 2](ClO4)2. The Mn(II) ion lies on a twofold axis and the complex cation is significantly distorted from regular octa-hedral geometry. The packing is stabilized by weak C-H⋯O inter-actions between the cations and anions, which link them into a zigzag ribbon along [101]. The perchlorate anion is disordered and was constrained to be tetra-hedral with two orientations having occupancies of 0.768 (4) and 0.232 (4). The 2-methylbenzyl moiety is also disordered over two sets of sites, with occupancies of 0.508 (15) and 0.492 (15).

| S-EPMC3998448 | 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

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