Information card for entry 4345283

Structure parameters

• Formula: C11 H33 B12 Br6 N3
• Calculated formula: C11 H33 B12 Br6 N3
• SMILES: Br[B]1234[BH]567[B]89%10([N](CC)(CC)CC)[BH]%1115[BH]158[BH]8%129[BH]96%10[B]6%10%12(Br)[B]%1258(Br)[B]2%111(Br)[B]4%10%12(Br)[B]3796Br.[NH+](C)(C)C.N#CC
• Title of publication: Improving the Solubility of Halogenated 1-Ammonio-closo-dodecaborate Anions.
• Authors of publication: Bertocco, Philipp; Derendorf, Janis; Jenne, Carsten; Kirsch, Christoph
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 3459 - 3466
• a: 10.2497 ± 0.0002 Å
• b: 14.5802 ± 0.0003 Å
• c: 19.211 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2870.94 ± 0.1 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0433
• Weighted residual factors for all reflections included in the refinement: 0.0456
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No