Information card for entry 7029334

Structure parameters

• Chemical name: 1,4-bis(1,2-dicarba-closo-dodecaborane(11)-8-yl)butadiyne
• Formula: C8 H22 B20
• Calculated formula: C8 H22 B20
• SMILES: [BH]1234[BH]567[CH]892[CH]2%101[BH]1%113[BH]3%122[BH]28%10[BH]8%10%12[BH]%12%113[B]451(C#CC#C[B]1345[BH]%11%13%14[BH]%15%161[BH]1%17%18[BH]%19%20%21[CH]%13%16%17[CH]%13%14%19[BH]%143%11[BH]3%21%13[BH]%11%18%20[BH]4%151[BH]5%143%11)[BH]7%10%12[BH]6928
• 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: 6.72 ± 0.0008 Å
• b: 12.6135 ± 0.0015 Å
• c: 12.0553 ± 0.0014 Å
• α: 90°
• β: 100.506 ± 0.002°
• γ: 90°
• Cell volume: 1004.7 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No