Information card for entry 7008547

Structure parameters

• Formula: C6 H22 B9 N
• Calculated formula: C6 H22 B9 N
• SMILES: [NH+](CC[C]123[CH]45[BH]678[H][BH]%1098[BH]81[BH]1%119[BH]97%10[BH]756[BH]524[BH]381[BH]%11975)(C)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: 9.2978 ± 0.0013 Å
• b: 13.863 ± 0.002 Å
• c: 9.8077 ± 0.0013 Å
• α: 90°
• β: 94.05 ± 0.004°
• γ: 90°
• Cell volume: 1261 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1439
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1935
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No