Browse
Submit Data
Databases
API
Help

Dataset Information

24 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of bis-(1-mesityl-1H-imidazole-?N 3)di-phenyl-boron tri-fluoro-methane-sulfonate.

ABSTRACT: The solid-state structure of bis-(1-mesityl-1H-imidazole-?N 3)di-phenyl-boron tri-fluoro-methane-sulfonate, C36H38BN4 +·CF3SO3 - or (Ph2B(MesIm)2OTf), is reported. Bis(1-mesityl-1H-imidazole-?N 3)di-phenyl-boron (Ph2B(MesIm)2 + ) is a bulky ligand that crystallizes in the ortho-rhom-bic space group Pbcn. The asymmetric unit contains one Ph2B(MesIm)2 + cationic ligand and one tri-fluoro-methane-sulfonate anion that balances the positive charge of the ligand. The tetra-hedral geometry around the boron center is distorted as a result of the steric bulk of the phenyl groups. Weak inter-actions, such as ?-? stacking are present in the crystal structure.

SUBMITTER: Kouton A

PROVIDER: S-EPMC7199260 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of bis-(1-mesityl-1H-imidazole-κN 3)di-phenyl-boron tri-fluoro-methane-sulfonate.

Kouton Aniffa A Gao Yafei Y Carta Veronica V

Acta crystallographica. Section E, Crystallographic communications 20200421 Pt 5

The solid-state structure of bis-(1-mesityl-1H-imidazole-κN 3)di-phenyl-boron tri-fluoro-methane-sulfonate, C36H38BN4 +·CF3SO3 - or (Ph2B(MesIm)2OTf), is reported. Bis(1-mesityl-1H-imidazole-κN 3)di-phenyl-boron (Ph2B(MesIm)2 + ) is a bulky ligand that crystallizes in the ortho-rhom-bic space group P ...[more]

PMID: 32431931

Similar Datasets

4,4'-Oxybis(2,6-di-methyl-pyridinium) bis-(tri-fluoro-methane-sulfonate).

Project description:In the asymmetric unit of the title salt, C14H18N2O(2+)·2CF3O3S(-), the components are linked by two N-H?O and one C-H?O hydrogen bonds. The dipyridinium salt demonstrates a skew conformation based upon C-O-C-C torsion angles of 61.5?(3) and 15.1?(4)°. A C-O-C angle of 119.3?(2)° and C-O bond distances of 1.364?(3) and 1.389?(3)?Å are consistent with other dipyridyl ethers. The planes of the pyridyl rings exhibit a twist angle of 67.89?(8)°. One of the tri-fluoro-methane-sulfonate ions shows disorder of the F atoms [in a 0.52?(7):0.48?(7) occupancy ratio] and an O atom [0.64?(8):0.36?(8) occupancy ratio]. In the crystal, the components are linked by C-H?O inter-actions, which form chains along [101].

| S-EPMC3884303 | biostudies-literature

(5-Fluoro-4'-methyl-biphenyl-3-yl)(2,4,6-tri-methyl-phen-yl)iodo-nium tri-fluoro-methane-sulfonate.

Project description:In the title mol-ecular salt, C22H21FI(+)·CF3SO3 (-), the dihedral angle between the rings of the biphenyl group is 65.6?(1)°. The ring of the mesitylene group is inclined to the fluoro-benzene ring at an angle of 86.1?(3)° and the C-I-C bond angle is 97.0?(2)°. In the crystal, extremely short I?O contacts of 2.862?(5) and 2.932?(5)?Å occur, due to the strong electrostatic inter-actions between the I atom and two adjacent tri-fluoro-methane-sulfonate counter-ions. There are also C-H?F and C-H?? inter-actions present: together with the I?O bonds, these result in a three-dimensional network.

| S-EPMC4011304 | biostudies-literature

2-Phenyl-4,5-di-2-pyridyl-1H-imidazole.

Project description:In the title compound, C(19)H(14)N(4), which was crystallized from dimethyl sulfoxide, the arene and heterocyclic rings of the lophine analogue framework differ only slightly from coplanarity (dihedral angles range from 8.8 to 20.2°), and intramolecular N-H?N and C-H?N interactions help to establish the conformation. The crystal packing features a number of weak C-H?N, N-H?N hydrogen-bond type contacts, and C-H?? interactions, leading to the formation of a herringbone structure.

| S-EPMC2980126 | biostudies-literature

1-(3,5-Dimethyl-phenyl)-2-(4-fluoro-phenyl)-4,5-dimethyl-1H-imidazole.

Project description:In the title compound, C(19)H(19)FN(2), the imidazole ring is essentially planar [maximum deviation of 0.0015?(9)?Å] and makes dihedral angles of 77.61?(9) and 26.93?(10)° with the benzene rings attached to nitro-gen and carbon, respectively. The dihedral angle between the two benzene rings is 78.84?(8)°. A C-H?? inter-action is found in the crystal structure.

| S-EPMC3089216 | biostudies-literature

Crystal structure at 100 K of bis-[1,2-bis-(di-phenyl-phosphan-yl)ethane]-nickel(II) bis-(tri-fluoro-methane-sulfonate): a possible negative thermal expansion mol-ecular material.

Project description:In the title salt, [Ni(C26H24P2)2](CF3SO3)2 or [Ni(dppe)2]2+·(OTf-)2 [dppe = 1,2-bis-(di-phenyl-phosphan-yl)ethane and OTf- = tri-fluoro-methane-sulfonate], the Ni atom (site symmetry ) has a square-planar geometry with the bidentate ligands chelating the metal. As a result of the steric hindrance of the phenyl rings, the counter-ions are blocked from the metal coordination sphere. The dynamic disorder of the anion existing at 296 K is reduced at 100 K and based on these two temperatures, negative thermal expansion behaviour is observed.

| S-EPMC6218916 | biostudies-literature

Synthesis, FT-IR characterization and crystal structure of aqua-(5,10,15,20-tetra-phenyl-porphyrinato-κ(4) N)manganese(III) tri-fluoro-methane-sulfonate.

Project description:In the title salt, [Mn(C44H28N4)(H2O)](CF3SO3) or [Mn(III)(TPP)(H2O)](CF3SO3) (where TPP is the dianion of 5,10,15,20-tetra-phenyl-porphyrin), the Mn(III) cation is chelated by the four pyrrole N atoms of the porphyrinate anion and additionally coordinated by an aqua ligand in an apical site, completing the distorted square-pyramidal coordination environment. The average Mn-N(pyrrole) bond length is 1.998 (9) Å and the Mn-O(aqua) bond length is 2.1057 (15) Å. The central Mn(III) ion is displaced by 0.1575 (5) Å from the N4C20 mean plane of the porphyrinate anion towards the apical aqua ligand. The porphyrinate macrocycle exhibits a moderate ruffling and strong saddle deformations. In the crystal lattice, the [Mn(III)(TPP)(H2O)](+) cation and the tri-fluoro-methane-sulfonate counter-ions are arranged in alternating planes packed along [001]. The components are linked together through O-H⋯O hydrogen bonds and much weaker C-H⋯O and C-H⋯F inter-actions. The crystal packing is further stabilized by weak C-H⋯π inter-actions involving the pyrrole and phenyl rings of the porphyrin moieties.

| S-EPMC4908522 | biostudies-literature

4-(4-Fluoro-phen-yl)-1-methoxy-methyl-2-phenyl-1H-imidazole.

Project description:In the crystal structure of the title compound, C(17)H(15)FN(2)O, the mol-ecules form a three-dimensional network stabilized by ?-? inter-actions between two imidazole rings related by a centre of symmetry. The distance between the centroids is 3.5488?(8)?Å. The imidazole ring makes dihedral angles of 14.30?(7) and 33.39?(7)° with the 4-fluoro-phenyl ring and the phenyl ring, respectively.

| S-EPMC2971265 | biostudies-literature

Crystal structure of 3-benzamido-1-(4-nitro-benz-yl)quinolinium tri-fluoro-methane-sulfonate.

Project description:In the title compound, C23H18N3O3 (+)·CF3SO3 (-), the asymmetric unit contains two crystallographically independent organic cations with similar conformations. Each cation shows a moderate distortion between the planes of the amide groups and the quinolinium rings with dihedral angles of 14.90 (2) and 31.66 (2)°. The quinolinium and phenyl rings are slightly twisted with respect to each other at dihedral angles of 6.99 (4) and 8.54 (4)°. The tri-fluoro-methane-sulfonate anions are linked to the organic cations via N-H⋯O hydrogen-bonding inter-actions involving the NH amide groups. In the crystal, the organic cations are linked by weak C-H⋯O(nitro group) inter-actions into supramol-ecular chains propagating along the b-axis direction.

| S-EPMC4908536 | biostudies-literature

5-(3,5-Di-fluoro-phen-yl)-1-(4-fluoro-phen-yl)-3-tri-fluoro-methyl-1H-pyrazole.

Project description:In the title compound, C16H8F6N2, the dihedral angle between the pyrazole and di-fluoro-benzene rings is 50.30?(13)°, while those between the pyrazole and fluoro-benzene rings and between the di-fluoro-benzene and fluoro-benzene rings are 38.56?(13) and 53.50?(11)°, respectively. Aromatic ?-? stacking inter-actions between adjacent di-fluoro-benzene rings [centroid-centroid separation = 3.6082?(11)?Å] link the mol-ecules into dimers parallel to [21-2].

| S-EPMC3914069 | biostudies-literature

2-(4-Chloro-phen-yl)-1-pentyl-4,5-di-phenyl-1H-imidazole.

Project description:In the title compound, C26H25ClN2, the phenyl rings and the 2-(4-chloro-phen-yl) group make dihedral angles of 30.03?(11), 67.49?(12) and 41.56?(11)°, respectively, with the imidazole ring. In the crystal, the mol-ecules inter-act with each other via very weak C-H?? contacts, forming layers parallel to (110).

| S-EPMC3793746 | biostudies-literature