Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 1-benzyl-3-methyl-1H-imidazolium hexa-fluorido-phosphate.

ABSTRACT: In the title salt, C11H13N2 (+)·PF6 (-), the dihedral angle between the planes of the imidazole and benzene rings is 84.72?(4)°. In the crystal, C-H?F inter-actions connect the cation and anion pairs into a three-dimensional network. Weak ?-? inter-actions are observed between the imidazolium ring and the aromatic benzene ring of an adjacent mol-ecule with C?C and C?N distances ranging from 3.3714?(16) to 3.4389?(15)?Å.

SUBMITTER: Hillesheim PC

PROVIDER: S-EPMC4257422 | biostudies-literature | 2014 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 1-benzyl-3-methyl-1H-imidazolium hexa-fluorido-phosphate.

Hillesheim Patrick C PC Scipione Kent A KA

Acta crystallographica. Section E, Structure reports online 20141112 Pt 12

In the title salt, C11H13N2 (+)·PF6 (-), the dihedral angle between the planes of the imidazole and benzene rings is 84.72 (4)°. In the crystal, C-H⋯F inter-actions connect the cation and anion pairs into a three-dimensional network. Weak π-π inter-actions are observed between the imidazolium ring and the aromatic benzene ring of an adjacent mol-ecule with C⋯C and C⋯N distances ranging from 3.3714 (16) to 3.4389 (15) Å. ...[more]

PMID: 25553025

Similar Datasets

3-[2-(Anilinocarbon-yl)eth-yl]-1-methyl-1H-imidazolium hexa-fluorido-phosphate.

Project description:The title compound, C(13)H(16)N(3)O(+)·PF(6) (-), which has an imide group in the imidazolium cation, is a new ionic liquid above its melting point. Two neighbouring mol-ecules are connected by a weak non-classical C-H⋯O hydrogen bond with the formation of centrosymmetric 14-membered dimers.

| S-EPMC2961036 | biostudies-literature

1-Benzyl-3-phenyl-imidazolium hexa-fluoro-phosphate.

Project description:in the title compound, C(16)H(15)N(2) (+)·PF(6) (-), a precursor of N-heterocyclic carbene, the phenyl and benzyl rings are twisted away from the central imidazolium ring system, making dihedral angles of 70.30 (8) and 32.03 (10)°, respectively. The crystal structure is stabilized by C-H⋯F hydrogen bonds. Furthermore, P-F⋯π inter-actions involving imidazolium rings are observed [F⋯π = 2.9857 (16), P⋯π = 4.1630 (16) Å, P-F⋯π = 127.92 (6)°].

| S-EPMC2969867 | biostudies-literature

1-Benzyl-imidazolium hexa-fluoro-phosphate-1-benzyl-imidazole (1/1).

Project description:In the title compound, C(10)H(11)N(2) (+)·PF(6) (-)·C(10)H(10)N(2), the H atom involved in protonation is disordered equally between the cation and the neutral mol-ecule. The dihedral angle between the phenyl and imidazole rings is 82.6 (2)°. In the crystal structure, there are head-to-tail π-π stacking inter-actions between imidazole rings; the inter-planar separation is 3.295 (1) Å and the centroid-centroid separation is 3.448 (3) Å. In the centrosymmetric anion, two F atoms are disordered over two positions; the refined site-occupancy factors are 0.855 (11) and 0.145 (11).

| S-EPMC2960327 | biostudies-literature

1-{2-[(2,4-Dichloro-benzyl-idene)amino]eth-yl}-3-methyl-imidazolium hexa-fluoro-phosphate.

Project description:In the title Schiff base compound, C(13)H(14)Cl(2)N(3) (+)·PF(6) (-), the dihedral angle between the aromatic ring and imidazole ring in the cation is 6.10?(2)°. Inter-molecular C-H?F hydrogen-bonding inter-actions and ?-? stacking inter-actions [centoid-centroid distance = 3.7203?(12)?Å] help stabilize the crystal packing.

| S-EPMC2972013 | biostudies-literature

Bis[1-benzyl-3-(4-methyl-phen-yl)imidazol-2-yl-idene]silver(I) hexa-fluorido-phosphate.

Project description:The title silver N-heterocyclic carbene compound, [Ag(C(17)H(16)N(2))(2)]PF(6), crystallizes as a mononuclear salt. The two imidazole rings, which are almost coplanar [maximum deviation from the least squares plane of 0.05?(2)?Å], are linked by the Ag atom with a C-Ag-C angle of 178.60?(9)°. In the crystal, C-H?F hydrogen bonds, weak ?-? inter-actions [centroid-centroid distances = 3.921?(1) and 3.813?(3)?Å] and C-H?? inter-actions lead to a supermolecular structure.

| S-EPMC3212182 | biostudies-literature

Crystal structure of (3-carb-oxy-prop-yl)tri-phenyl-phospho-nium hexa-fluorido-phosphate.

Project description:In the title mol-ecular salt, C22H22O2P(+)·PF6 (-), the side chain of the cation adopts an anti-gauche conformation [P-C-C-C and C-C-C-C torsion angles = -179.11?(10) and -77.18?(16)°, respectively]. In the crystal, the cations are linked into carb-oxy-lic acid inversion dimers by pairs of O-H?O hydrogen bonds. Weak C-H?F and C-H?(F,F) hydrogen bonds connect the components into a three-dimensional network, but there are no aromatic ?-? stacking inter-actions.

| S-EPMC4257321 | biostudies-literature

4-Benzyl-4-methyl-morpholinium hexa-fluoro-phosphate.

Project description:In the title compound, C(12)H(18)NO(+)·PF(6) (-), the asymmetric unit consists of two cation-anion pairs. The six F atoms of one anion are disordered over two sets of sites in a 0.592 (6):0.408 (6) ratio. The morpholinium rings adopt chair conformations.

| S-EPMC2983135 | biostudies-literature

Bis(1-benzyl-3-methyl-imidazolium-κC)mercury(II) bis-(hexa-fluoridophosphate).

Project description:The asymmetric unit of the title complex, [Hg(C(11)H(12)N(2))(2)](PF(6))(2), consists of one bis-(1-benzyl-3-methyl-imidazolium)mercury(II) cation, one half of the cation and an additional Hg(II) atom, which lies on an inversion centre, and three hexa-fluorido-phosphate anions. The Hg(II) atoms exist in a linear coordination geometry [C-Hg-C = 178.9 (2) and 180°] formed by two carbene C atoms from the imidazole rings. In the crystal, the cations and anions are connected via C-H⋯F hydrogen bonds, forming a three-dimensional network.

| S-EPMC3200814 | biostudies-literature

Crystal structure of di-chlorido-(4,11-dimethyl-1,4,8,11-tetra-aza-bicyclo-[6.6.2]hexa-deca-ne)iron(III) hexa-fluorido-phosphate.

Project description:The title compound, [FeCl2(C14H30N4)]PF6, contains Fe(3+) coordinated by the four nitro-gen atoms of an ethyl-ene cross-bridged cyclam macrocycle and two cis chloride ligands in a distorted octa-hedral environment. In contrast to other similar compounds this is a monomer. Inter-molecular C-H⋯Cl inter-actions exist in the structure between the complex ions. Comparison with the mononuclear Fe(2+) complex of the same ligand shows that the smaller Fe(3+) ion is more fully engulfed by the cavity of the bicyclic ligand. Comparison with the μ-oxido dinuclear complex of an unsubstituted ligand of the same size demonstrates that the methyl groups of 4,11-dimethyl-1,4,8,11-tetra-aza-bicyclo-[6.6.2]hexa-decane prevent dimerization upon oxidation.

| S-EPMC4555389 | biostudies-literature

trans-Tetra-kis(4-methyl-pyridine-κN)dioxidorhenium(V) hexa-fluorido-phosphate.

Project description:The title compound, [ReO(2)(C(6)H(7)N)(4)]PF(6), contains octa-hedral [ReO(2)(4-Mepy)(4)](+) cations (4-Mepy is 4-methyl-pyridine) and PF(6) (-) anions. Both the cation and the anion reside on special positions, the Re atom on a crystallographic center of inversion and the P atom on a C(2) axis parallel to the b axis. The Re(V) atom in the cation exhibits an octa-hedral coordination geometry with two O atoms in the apical positions and four N atoms of the 4-Mepy ligands in the equatorial plane. The Re=O and Re-N bond lengths fall in the typical ranges of trans-dioxidorhenium(V) complexes.

| S-EPMC3006941 | 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