Information card for entry 7705937

Structure parameters

• Formula: C20 H33 B10 Ir S3
• Calculated formula: C20 H33 B10 Ir S3
• SMILES: [Ir]12345([S]=C(SC)[C]6789[CH]%10%11%12[B]%13%1416[BH]167[BH]7%158[BH]89%10[BH]9%10%15[BH]%1567[BH]6%141[BH]1%11%13[BH]%1289[BH]%10%1561)(Sc1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Regioselective B(3)-H bond activation based on an o-carboranyl dithiocarboxylate ligand and its derivatives.
• Authors of publication: Yuan, Run-Ze; Cui, Peng-Fei; Guo, Shu-Ting; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 3
• Pages of publication: 1060 - 1068
• a: 8.1015 ± 0.0003 Å
• b: 9.9248 ± 0.0003 Å
• c: 17.6172 ± 0.0006 Å
• α: 94.722 ± 0.001°
• β: 99.047 ± 0.001°
• γ: 102.503 ± 0.001°
• Cell volume: 1355.74 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0158
• Residual factor for significantly intense reflections: 0.0154
• Weighted residual factors for significantly intense reflections: 0.0375
• Weighted residual factors for all reflections included in the refinement: 0.0377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No