Information card for entry 4088433

Structure parameters

• Formula: C27 H38 B10 Cl0 Co N O4 S2
• Calculated formula: C27 H38 B10 Co N O4 S2
• SMILES: [B]12345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%15%16%10[BH]%1079[BH]726[BH]261[BH]%12%15([BH]%16%1072)[C]4%146([C]38%11%13S[Co]123467(C5[C]1(=[CH]2C(=O)OCC)CN(CC#C)c1ccccc1)[cH]1[cH]3[cH]4[cH]6[cH]71)SCC(=O)OCC
• 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: 8.7697 ± 0.0014 Å
• b: 13.03 ± 0.002 Å
• c: 15.463 ± 0.003 Å
• α: 94.746 ± 0.002°
• β: 103.907 ± 0.002°
• γ: 92.549 ± 0.002°
• Cell volume: 1705.5 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No