Information card for entry 7029332

Structure parameters

• Chemical name: 1,4-bis(1,2-dicarba-closo-dodecaborane-8-yl)benzene
• Formula: C10 H26 B20
• Calculated formula: C10 H26 B20
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[CH]379[CH]34%11[BH]471[B]125([BH]268[BH]5%10%12[BH]%1334[BH]7125)c1ccc([B]2345[BH]678[BH]9%102[BH]2%11%12[BH]%13%14%15[CH]7%10%11[CH]78%13[BH]836[BH]3%157[BH]6%12%14[BH]492[BH]5836)cc1
• Title of publication: Synthesis of closo- and nido-biscarboranes with rigid unsaturated linkers as precursors to linear metallacarborane-based molecular rods.
• Authors of publication: Safronov, Alexander V.; Sevryugina, Yulia V.; Pichaandi, Kothanda Rama; Jalisatgi, Satish S.; Hawthorne, M. Frederick
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 13
• Pages of publication: 4969 - 4977
• a: 7.1373 ± 0.0005 Å
• b: 11.1008 ± 0.0008 Å
• c: 13.1767 ± 0.001 Å
• α: 90°
• β: 92.339 ± 0.001°
• γ: 90°
• Cell volume: 1043.12 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No