Information card for entry 4085195

Structure parameters

• Formula: C19 H31 B10 Co O6 S2
• Calculated formula: C19 H31 B10 Co O6 S2
• SMILES: [Co]1234567(S[C]89%10%11[C]%12%13%14(SCC(=O)OCC)[BH]%15%168(C1[C]2(=[CH]3C(=O)OCC)C(=O)OC)[BH]12%12[BH]38%13[BH]%129%14[BH]9%138[BH]823[BH]2%161[BH]1%10%15[BH]%11%129[BH]%13821)[cH]1[cH]7[cH]6[cH]5[cH]41
• 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: 11.4552 ± 0.0016 Å
• b: 20.011 ± 0.003 Å
• c: 13.0921 ± 0.0018 Å
• α: 90°
• β: 108.64 ± 0.002°
• γ: 90°
• Cell volume: 2843.7 ± 0.7 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• 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: 0.07
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No