Information card for entry 4088432

Structure parameters

• Formula: C27 H37 B10 Co N O4.5 S2
• Calculated formula: C27 H37 B10 Co N O4.5 S2
• SMILES: [Co]1234567(S[C]89%10%11[B]%12%13%14([BH]%15%16%17[BH]%18%19%20[BH]%218([BH]8%22%19[BH]%19%16%18[BH]%16%13%15[BH]%139%12[BH]%10%218[BH]%22%19%16%13)[C]%11%14%17%20SCC(=O)OCC)C1[C]12=[CH]3N(C=C1/C=C/C(=O)OCC)c1ccccc1)[cH]1[cH]4[cH]5[cH]6[cH]71.O
• 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: 15.777 ± 0.002 Å
• b: 13.8086 ± 0.0019 Å
• c: 17.037 ± 0.002 Å
• α: 90°
• β: 99.046 ± 0.002°
• γ: 90°
• Cell volume: 3665.5 ± 0.8 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: 0.1278
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No