Information card for entry 2011513

Structure parameters

• Formula: C16 H25 B9 S
• Calculated formula: C16 H25 B9 S
• SMILES: [BH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[B]%102([C]91([C]68([BH]735[H]4)c1ccccc1)c1ccccc1)[S](C)C
• Title of publication: 7,8-Diphenyl-9-dimethylsulfido-10,11-μ-hydro-7,8-dicarba-<i>nido</i>-undecaborane(9)
• Authors of publication: Ellis, David; Rosair, Georgina M.; Robertson, Susan; Welch, Alan J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 11
• Pages of publication: 1399 - 1400
• a: 13.039 ± 0.002 Å
• b: 15.261 ± 0.0016 Å
• c: 21.319 ± 0.005 Å
• α: 90°
• β: 107.581 ± 0.014°
• γ: 90°
• Cell volume: 4044.1 ± 1.2 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• 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: 0.0755
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes