Information card for entry 7033265

Structure parameters

• Formula: C9 H17 B10 N S
• Calculated formula: C9 H17 B10 N S
• SMILES: S=C(Nc1ccccc1)[C]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]3%12%13[BH]%145([BH]568[BH]691[BH]%1023[BH]%12%1456)[CH]47%11%13
• Title of publication: Metal-induced B-H bond activation: reactions between half-sandwich Ir and Rh complexes with carboranylthioamide.
• Authors of publication: Xu, Bin; Wang, Yin-Ping; Yao, Zi-Jian; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 4
• Pages of publication: 1530 - 1533
• a: 13.159 ± 0.003 Å
• b: 21.825 ± 0.005 Å
• c: 11.63 ± 0.002 Å
• α: 90°
• β: 111.039 ± 0.003°
• γ: 90°
• Cell volume: 3117.4 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0848
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1743
• 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: No