Browse
Submit Data
Databases
API
Help

Dataset Information

20 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 1-butyl-2,3-di-methyl-imidazolium dicarba-7,8-nido-undeca-borate.

ABSTRACT: In the title mol-ecular salt, C9H17N2 (+)·C2H12B9 (-), the carborane cage has a bridging B-H-B bond on the open B3C2 face. The butyl side chain of the cation adopts an extended conformation [C-C-C-C = 179.6?(1)°]. In the crystal, the imidazolium ring is almost coplanar with the open face of the carborane anion. The cations stack in the [010] direction and the dihedral angle between the imidazolium rings of adjacent cations is 68.45?(6)°. The butyl chains extend into the space between carborane anions.

SUBMITTER: Klemes MJ

PROVIDER: S-EPMC4350724 | biostudies-literature | 2015 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 1-butyl-2,3-di-methyl-imidazolium dicarba-7,8-nido-undeca-borate.

Klemes M J MJ Soderstrom L L Hunting J L JL Larsen A S AS

Acta crystallographica. Section E, Crystallographic communications 20150213 Pt 3

In the title mol-ecular salt, C9H17N2 (+)·C2H12B9 (-), the carborane cage has a bridging B-H-B bond on the open B3C2 face. The butyl side chain of the cation adopts an extended conformation [C-C-C-C = 179.6 (1)°]. In the crystal, the imidazolium ring is almost coplanar with the open face of the carborane anion. The cations stack in the [010] direction and the dihedral angle between the imidazolium rings of adjacent cations is 68.45 (6)°. The butyl chains extend into the space between carborane a ...[more]

PMID: 25844238

Similar Datasets

[1,2-Bis(diphenyl-phosphino)-1,2-dicarba-closo-dodeca-borane-κP,P'][7,8-bis-(di-phenyl-phosphino)-7,8-dicarba-nido-undeca-borato-κP,P']gold(I)-dichloro-methane-water (2/1/1).

Project description:The title compound, [Au(C(26)H(30)B(10)P(2))(C(26)H(30)B(9)P(2))]·0.5CH(2)Cl(2)·0.5H(2)O, contains two independent complex mol-ecules in the asymmetric unit. The gold(I) centres display a distorted tetra-hedral geometry. The complex is stablized through weak intra-molecular π-π stacking (Cg⋯Cg = 4.17 Å) and edge-to-face inter-actions (H⋯Cg = 3.21 Å). Adjacent mol-ecules inter-act through C-H⋯π (H⋯Cg = 2.88 Å) and B-H⋯π (H⋯Cg = 3.15 Å) contacts, forming a three-dimensional network, with solvent mol-ecules occupying the cavities. One of the phenyl groups was disordered over two sites with occupancy factors of 0.65 and 0.35.

| S-EPMC2977637 | biostudies-literature

[η-2,3-Bis(trimethylsilyl)-2,3-dicarba-nido-hexaborane(2-)]chlorido(N,N,N',N'-tetramethylethylenediamine)dysprosium(III).

Project description:The structure of the title compound, [Dy(C(8)H(22)B(4)Si(2))Cl(C(6)H(16)N(2))], reveals that a center of symmetry exists within the dimeric half-sandwich units. Within each half-sandwich, the Dy(III) ion is coordinated by the five-membered ring of the carborane, tetramethylethyl-enediamine and the chloride ion.

| S-EPMC2961499 | biostudies-literature

2,3-Tri-methyl-ene-7,8-di-hydro-pyrrolo-[1,2-a]thieno[2,3-d]pyrimidin-4(6H)-one.

Project description:The title mol-ecule, C12H12N2OS, is planar, with an r.m.s. deviation of 0.04 Å. In the crystal, the N atom adjacent to the carbonyl group is sp (2)-hybridized. The crystal structure is stabilized by π-π stacking inter-actions observed between thio-phene and pyrimidinone rings of c-glide-related mol-ecules [centroid-centroid distance = 3.9554 (13) Å] and by C-H⋯π inter-actions, forming an infinite chain along the c-axis direction.

| S-EPMC3793729 | biostudies-literature

3,9-Di-tert-butyl-2,4,8,10-tetra-oxaspiro-[5.5]undeca-ne.

Project description:The title compound, C(15)H(28)O(4), was prepared by the condensation of pivalaldehyde with penta-erythritol. In the crystal, the two halves of the mol-ecule are related by a crystallographic twofold rotation axis passing through the central spiro-C atom. The two non-planar six-membered heterocycles both adopt chair conformations with the two tert-butyl groups both located in the equatorial positions.

| S-EPMC3011739 | biostudies-literature

4,6-Di-tert-butyl-2,3-di-hydroxy-benzalde-hyde.

Project description:The title compound, C15H22O3, crystallizes with two independent mol-ecules in the asymmetric unit. In each mol-ecule, one hy-droxy group (at position 2) is involved in an intra-molecular O-H?O hydrogen bond, and another one (at position 3) exhibits bifurcated hydrogen-bonding being involved in intra- and inter-molecular O-H?O inter-actions. In the crystal, O-H?O hydrogen bonds link alternating independent mol-ecules into chains running along [010].

| S-EPMC3790425 | biostudies-literature

Tetra-butyl-ammonium tris-(methyl-sulfanylmeth-yl)phenyl-borate.

Project description:In the title molecular salt, C(16)H(36)N(+)·C(12)H(20)BS(3) (-), three of the four n-butyl chains show a trans conformation, whereas the fourth has the C-C-C-C torsion angle in a gauche conformation [-77.8?(5)°]. In the crystal, mol-ecules are packed in layers parallel to the (101) plane.

| S-EPMC2980150 | biostudies-literature

Crystal structure of 2,3-bis-[(4-tert-butyl-2,6-di-methyl-phen-yl)imino]-butane.

Project description:The title compound, C28H40N2, was obtained from the condensation reaction of 4-tert-butyl-2,6-di-methyl-aniline and butane-2,3-dione. The mol-ecule lies on an inversion centre. The C=N bond has an E conformation. The plane of the benzene ring is almost perpendicular to the 1,4-di-aza-butadiene mean plane [dihedral angle = 89.8 (9)°].

| S-EPMC4438850 | biostudies-literature

catena-Poly[1-butyl-3-methyl-imidazolium [[dichlorido(methanol-?O)(propan-2-ol-?O)lanthanate(III)]-di-?-chlorido]].

Project description:The title compound, (C(8)H(15)N(2))[LaCl(4)(CH(3)OH)(C(3)H(7)OH)], consists of one 1-butyl-3-methyl-imidazolium (BMI(+)) cation and one hexa-hedral tetra-chlorido(methanol)(propan-2-ol)lanthanate anion. The La(III) ion is eight-coordinate, with the La(III) ion bridged by a pair of Cl atoms, so forming chains propagating along the a-axis direction. Each La(III) ion is further coordinated by two isolated Cl atoms, one methanol and one propan-2-ol mol-ecule. The coordinated methanol and propan-2-ol mol-ecules of the anion form O-H?Cl hydrogen bonds with the Cl atoms of inversion-related anions. The BMI(+) cation froms C-H?Cl hydrogen bonds with the Cl atoms of the anion. The anions are located in the C faces of the triclinic unit cell, with an inversion center in the middle of the La(2)Cl(2) ring of the polymeric chain.

| S-EPMC3297247 | biostudies-literature

4,6-Di-bromo-N-{3-[(4,6-di-bromo-2,3-di-methyl-phenyl)imino]butan-2-yl-idene}-2,3-di-methyl-aniline.

Project description:The title compound, C20H20Br4N2, is a product of the condensation reaction of 4,6-di-bromo-2,3-di-methyl-aniline and butane-2,3-dione. The mol-ecule has a center of symmetry at the mid-point of the central C-C bond. The dihedral angle between the benzene ring and the 1,4-di-aza-butadiene plane is 78.3?(2)°. Niether hydrogen bonding nor aromatic stacking is observed in the crystal structure.

| S-EPMC3790371 | biostudies-literature

3-Methyl-4,5-di-hydro-oxazolium tetra-phenyl-borate.

Project description:In the cation of the title salt, C4H8NO(+)·C24H20B(-), the C-N bond lengths are 1.272 (2), 1.4557 (19) and 1.4638 (19) Å, indicating double- and single-bond character, respectively. The C-O bond length of 1.3098 (19) Å shows that double-bond character and charge delocalization occurs within the NCO plane of the cation. In the crystal, a C-H⋯π inter-action is present between the methyl-ene H atom of the cation and one phenyl ring of the tetra-phenyl-borate ion. The latter forms an aromatic pocket in which the cation is embedded.

| S-EPMC3998392 | 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