Information card for entry 7029331

Structure parameters

• Chemical name: 1,2-bis(1,2-dicarba-closo-dodecaborane(11)-8-yl)ethyne
• Formula: C6 H22 B20
• Calculated formula: C6 H22 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)C#C[B]1234[BH]567[BH]891[BH]1%10%11[BH]%12%13%14[CH]69%10[CH]67%12[BH]725[BH]2%146[BH]5%11%13[BH]381[BH]4725
• 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: 11.4869 ± 0.001 Å
• b: 11.6934 ± 0.0011 Å
• c: 6.8962 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 926.3 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 34
• Hermann-Mauguin space group symbol: P n n 2
• Hall space group symbol: P 2 -2n
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No