Browse
Submit Data
Databases
API
Help

Dataset Information

29 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3,3'-Dibenzyl-1,1'-[naphthalene-1,4-diylbis(methyl-ene)]di(1H-imidazol-3-ium) bis-(hexa-fluoro-phosphate).

ABSTRACT: In the title N-heterocyclic carbene compound, C(32)H(30)N(4) (2+)·2PF(6) (-), the mean plane of the naphthalene ring system makes dihedral angles of 79.15?(15) and 76.85?(16) with the imidazole rings and 56.15?(19) and 80.56?(16)° with the benzene rings. An intra-molecular C-H?N hydrogen bond occurs. The crystal structure is stabilized by C-H?F inter-actions. In addition, ?-? inter-actions [centroid-centroid distances = 3.848?(1) and 3.574?(3)?Å] are observed. The nine equatorial F atoms in the two PF(6) (-) anions were disordered over two positions with occupancy ratios of 0.545?(10):0.455?(10) and 0.793?(11):0.207?(11) in the two anions.

SUBMITTER: Liu CL

PROVIDER: S-EPMC3200774 | biostudies-literature | 2011 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3,3'-Dibenzyl-1,1'-[naphthalene-1,4-diylbis(methyl-ene)]di(1H-imidazol-3-ium) bis-(hexa-fluoro-phosphate).

Liu Chang-Lu CL Huang Kun K

Acta crystallographica. Section E, Structure reports online 20110817 Pt 9

In the title N-heterocyclic carbene compound, C(32)H(30)N(4) (2+)·2PF(6) (-), the mean plane of the naphthalene ring system makes dihedral angles of 79.15 (15) and 76.85 (16) with the imidazole rings and 56.15 (19) and 80.56 (16)° with the benzene rings. An intra-molecular C-H⋯N hydrogen bond occurs. The crystal structure is stabilized by C-H⋯F inter-actions. In addition, π-π inter-actions [centroid-centroid distances = 3.848 (1) and 3.574 (3) Å] are observed. The nine equatorial F atoms in the ...[more]

PMID: 22064506

Similar Datasets

3,3'-Dimethyl-1,1'-[2,2'-bipyridine-5,5'-diylbis(methyl-ene)]diimidazol-3-ium bis-(hexa-fluoro-phosphate).

Project description:The title compound, C(20)H(22)N(6) (2+)·2PF(6) (-), was prepared by the reaction of 5,5'-bis-(bromo-meth-yl)-2,2'-bipyridine with 1-methyl-imidazole. The main mol-ecule lies on an inversion center located at the mid-point of the C-C bond joining the two pyridine rings. The asymmetric unit therefore contains one half-mol-ecule and one hexa-fluoro-phosphate anion. The dihedral angle between the pyridine and imidazole rings is 76.93 (7)°. In the crystal, weak inter-molecular C-H⋯F hydrogen bonds contribute to the stabilization of the packing.

| S-EPMC3200939 | biostudies-literature

3,3'-Diethyl-1,1'-(1,4-phenyl-ene-dimethyl-ene)diimidazol-3-ium bis-(hexa-fluoro-phosphate).

Project description:In the title mol-ecular salt, C(18)H(24)N(4) (2+)·2PF(6) (-), the complete dication is generated by a crystallographic inversion centre. The central benzene ring makes a dihedral angle of 77.19 (9)° with each of the imidazole rings. In the crystal, C-H⋯F inter-actions link the cations and anions into layers lying parallel to the bc plane. The hexa-fluoro-phosphate anion is disordered over two sets of sites in a 0.520 (11):0.480 (11) ratio.

| S-EPMC3394059 | biostudies-literature

3,3'-{1,1'-Methyl-enebis[naphthalene-2,1-diylbis(oxymethyl-ene)]}dibenzonitrile.

Project description:The title compound, C(37)H(26)N(2)O(2), was synthesized from 1,1'-methyl-enedinaphthalen-2-ol and 3-(bromo-methyl)-benzo-nitrile. The two naphthyl systems are almost perpendicular to each other [dihedral angle 83.3?(9)°] and the two cyano-benz-yloxy rings approximately parallel to each other [dihedral angle 15.5?(2)°].

| S-EPMC2961493 | biostudies-literature

3,3'-Di-n-propyl-1,1'-(1,3-phenyl-ene-dimethyl-ene)di(1H-imidazol-3-ium) bis-(hexa-fluorophosphate).

Project description:In the title compound, C(20)H(28)N(4) (2+)·2PF(6) (-), the dihedral angles between the benzene ring and the imidazole rings are 70.18 (11) and 69.83 (11)°, while the imidazole rings form a dihedral angle of 40.52 (12)°. In the crystal, weak C-H⋯F inter-actions link the mol-ecules into a two-dimensional network parallel to (001). A π-π inter-action with a centroid-centroid distance of 3.601 (1) Å is also observed in the crystal structure.

| S-EPMC3393961 | biostudies-literature

3,3'-Dicyclo-pentyl-1,1'-(1,3-phenyl-enedimethyl-ene)dibenzimidazol-1-ium bis-(hexa-fluoro-phosphate).

Project description:In the title compound, C(32)H(36)N(4) (2+)·2PF(6) (-), the cation and the anions each have crystallographic twofold rotation symmetry. The benzimidazole ring is almost planar [r.m.s. deviation = 0.0161?(1)?Å] and makes a dihedral angle of 5.77?(4)° with its symmetry-related component and a dihedral angle of 80.96?(5)° with the central benzene ring. The cyclo-pentyl ring adopts a half-chair conformation. In the crystal, mol-ecules are linked into a three-dimensional network through C-H?F hydrogen bonds. A C-H?? inter-action is also observed.

| S-EPMC3379432 | biostudies-literature

3,3'-Diallyl-1,1'-[o-phenyl-enebis(methyl-ene)]diimidazol-3-ium bis-(hexa-fluoro-phosphate).

Project description:In the cation of the title mol-ecular salt, C(20)H(24)N(4) (2+)·2PF(6) (-), the central benzene ring makes dihedral angles of 84.19 (7) and 79.10 (7)° with the pendant imidazole rings. In one of the hexa-fluoro-phosphate anions, the six F atoms are disordered over two sets of sites, with an occupancy ratio of 0.842 (3):0.158 (3). In the crystal, the cations and anions are linked by numerous C-H⋯F hydrogen bonds, thereby forming a three-dimensional network.

| S-EPMC3200788 | biostudies-literature

3,3'-Dibenzyl-1,1'-(2,4,6-trimethyl-m-phenyl-enedimethyl-ene)diimidazol-3-ium dibromide.

Project description:In the title molecular salt, C(31)H(34)N(4) (2+)·2Br(-), the central benzene ring makes dihedral angles of 80.47 (12) and 82.78 (12)° with the adjacent imidazole rings. The dihedral angle between the two terminal phenyl rings is 79.16 (13)°. In the crystal, the cations and anions are linked via C-H⋯Br hydrogen bonds, forming supra-molecular chains along the c axis.

| S-EPMC3051991 | biostudies-literature

3,3'-Di-n-butyl-1,1'-(p-phenyl-ene-dimethyl-ene)diimidazolium bis-(hexa-fluoro-phosphate).

Project description:The asymmetric unit of the title N-heterocyclic carbene compound, C(22)H(32)N(4) (2+)·2PF(6) (-), consists of one half of the N-heterocyclic carbene dication and one hexa-fluoro-phosphate anion. The dication lies across a crystallographic inversion center. The imidazole ring is twisted away from the central benzene ring, making a dihedral angle of 76.23 (6)°. The hexa-fluoro-phosphate anions link the cations into a three-dimensional network via inter-molecular C-H⋯F hydrogen bonds. A weak C-H⋯π inter-action further stabilizes the crystal structure.

| S-EPMC2983963 | biostudies-literature

3,3'-Dimethyl-1,1'-(methyl-enedi-p-phenyl-ene)diimidazolium bis-(hexa-fluoro-phosphate).

Project description:The title N-heterocyclic carbene compound, C(21)H(22)N(4) (2+)·2PF(6) (-), crystallizes as an inversion twin. There are two independent N-heterocyclic carbene dications (A and B) and four independent hexa-fluoro-phosphate anions in the asymmetric unit. The cations are L-shaped with the benzene rings being inclined to one another by 88.82 (16)° in cation A and 87.03 (16)° in cation B. The imidazole rings make dihedral angles of 35.7 (2) and 32.83 (18)° with the attached benzene rings in cation A, and 30.14 (19) and 31.96 (18)° in cation B. In the crystal, the cations are linked via C-H⋯F hydrogen bonds, forming a three-dimensional network. π-π inter-actions involving the benzene and imidazole rings [centroid-centroid distances = 3.602 (2) and 3.723 (2) Å] and C-H⋯π inter-actions are also present.

| S-EPMC3007944 | biostudies-literature

1,1',2,2'-Tetra-methyl-3,3'-(p-phenyl-enedimethyl-ene)diimidazol-1-ium bis-(hexa-fluoridophosphate).

Project description:The title imidazolium-based ionic-liquid salt, C(18)H(24)N(4) (2+)·2PF(6) (-), has the cation lying about a center of inversion. The five-membered imidazole ring is disordered over two positions (the methyl substituents are ordered). This imidazole ring is approximately perpendicular to the six-membered phenyl-ene ring [dihedral angle = 81.3?(8)° for one disorder component and 83.8?(8)° for the other; the two components are off-set by 2.7?(8)°]. The crystal is a non-merohedral twin with a twin component of 23%.

| S-EPMC2977199 | 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