Information card for entry 4085198

Structure parameters

• Formula: C23 H33 B10 Co O4 S2
• Calculated formula: C23 H33 B10 Co O4 S2
• SMILES: [B]12345[BH]678[BH]9%101[BH]1%112[BH]2%12%10[BH]%1079[BH]796[BH]6%13%14[BH]12([BH]%12%1076)[C]4%11%14([C]389%13SCC(=O)OCC)S[Co]12346(C5C(=CC(=[O]6)OCC)c5ccccc5)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Metal-Induced B‒H Activation in Three-Component Reactions: 16-Electron Complex CpCo(S2C2B10H10), Ethyl Diazoacetate, and Alkynes
• Authors of publication: Liu, Guifeng; Yan, Hong
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 3
• Pages of publication: 591
• a: 8.7368 ± 0.0013 Å
• b: 11.8233 ± 0.0018 Å
• c: 15.077 ± 0.002 Å
• α: 86.119 ± 0.003°
• β: 85.913 ± 0.003°
• γ: 72.583 ± 0.003°
• Cell volume: 1480.5 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No