Information card for entry 7008544

Structure parameters

• Formula: C12 H30 B10 Br N
• Calculated formula: C12 H30 B10 Br N
• SMILES: [Br-].[N+](CC[C]1234[C]567(CC=C)[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)(C)(C)CC=C
• Title of publication: Synthesis and structural characterization of mono- and bisfunctional o-carboranes.
• Authors of publication: Cheung, Mak-Shuen; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 14
• Pages of publication: 2375 - 2381
• a: 14.063 ± 0.003 Å
• b: 7.0731 ± 0.0014 Å
• c: 21.188 ± 0.004 Å
• α: 90°
• β: 101.9 ± 0.03°
• γ: 90°
• Cell volume: 2062.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.22
• Weighted residual factors for all reflections included in the refinement: 0.232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No