Information card for entry 7033266

Structure parameters

• Formula: C26 H35 B10 Ir N2 S
• Calculated formula: C26 H35 B10 Ir N2 S
• SMILES: [Ir]12345(SC(=Nc6ccccc6)[C]6789[CH]%10%11%12[B]%13%1416[BH]167[BH]7%15%13[BH]%13%16%17[BH]%18%19%20[BH]8%10([BH]%12%16%18[BH]%11%147%13)[BH]96%20[BH]1%15%17%19)(C#[N]c1ccccc1)[c]1(C)[c]2(C)[c]4(C)[c]3([c]51C)C
• 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: 11.0619 ± 0.0005 Å
• b: 12.3967 ± 0.0006 Å
• c: 21.8454 ± 0.0011 Å
• α: 90°
• β: 91.673 ± 0.001°
• γ: 90°
• Cell volume: 2994.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0298
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections included in the refinement: 0.0585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No