Information card for entry 4088435

Structure parameters

• Formula: C24 H35 B10 Co N2 O4 S2
• Calculated formula: C24 H35 B10 Co N2 O4 S2
• SMILES: [Co]123456(S[C]789%10[C]%11%12%13(SCC(=O)OCC)[B]%14%157(C1/C(=C/C(=O)OCC)C=[N]2N(CC#C)CC#C)[BH]128[BH]789[BH]9%10%11[BH]%10%118[BH]827[BH]2%151[BH]1%12%14[BH]%139%10[BH]%11821)[cH]1[cH]6[cH]5[cH]4[cH]31
• Title of publication: Pyrrolylmethyl Functionalized o-Carborane Derivatives
• Authors of publication: Dai, Huimin; Liu, Guifeng; Zhang, Xiaolei; Yan, Hong; Lu, Changsheng
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 1488
• a: 11.031 ± 0.002 Å
• b: 24.665 ± 0.005 Å
• c: 13.055 ± 0.003 Å
• α: 90°
• β: 112.6 ± 0.003°
• γ: 90°
• Cell volume: 3279.2 ± 1.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• 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: 0.0803
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No