Information card for entry 4345280

Structure parameters

• Formula: C12 H36 B12 Br6 N2
• Calculated formula: C12 H36 B12 Br6 N2
• SMILES: Br[B]1234[B]567(Br)[B]893(Br)[BH]3%10%11[B]%12%13%14([N](CCC)(CCC)CCC)[BH]%15%163[BH]3%17%12[BH]1%13([BH]28%10%14)[B]47%17(Br)[B]6%163(Br)[B]59%11%15Br.[NH+](C)(C)C
• 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: 19.0056 ± 0.0007 Å
• b: 13.9177 ± 0.0006 Å
• c: 12.0441 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3185.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No