Information card for entry 7029333

Structure parameters

• Chemical name: 1,4-bis(1,2-dicarba-closo-dodecaborane(11)-8yl-ethynyl)benzene, chloroform solvate
• Formula: C15 H27 B20 Cl3
• Calculated formula: C15 H27 B20 Cl3
• 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: 23.4549 ± 0.0009 Å
• b: 11.1387 ± 0.0004 Å
• c: 23.2584 ± 0.0009 Å
• α: 90°
• β: 111.488 ± 0.002°
• γ: 90°
• Cell volume: 5654.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1176
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No