Information card for entry 4072030

Structure parameters

• Formula: C4 H22 B20
• Calculated formula: C4 H22 B20
• SMILES: [BH]1234[BH]567[BH]89%10[C]%1126([BH]263[BH]3%12%13[BH]%14%15%16[BH]15([BH]78%14[BH]%10%13%16[CH]9%116%12)[BH]423%15)[C]1234[BH]567[BH]891[BH]1%102[BH]2%113[CH]347[BH]475[BH]568[BH]691[BH]1%102[BH]%1134[BH]7561
• Title of publication: A Facile and Practical Synthetic Route to 1,1′-Bis(o-carborane)
• Authors of publication: Ren, Shikuo; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 19
• Pages of publication: 5167
• a: 7.0165 ± 0.0012 Å
• b: 9.8852 ± 0.0016 Å
• c: 12.375 ± 0.002 Å
• α: 90°
• β: 90.44 ± 0.003°
• γ: 90°
• Cell volume: 858.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0916
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.2103
• Weighted residual factors for all reflections included in the refinement: 0.2311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No