Information card for entry 4085196

Structure parameters

• Formula: C21 H33 B10 Co O8 S2
• Calculated formula: C21 H33 B10 Co O8 S2
• SMILES: [Co]1234567(S[C]89%10%11[C]%12%13%14(SCC(=O)OCC)[B]%15%168([C]1(C(=O)OC)=[C]2(C(=O)OC)C3C(=O)OCC)[BH]129[BH]38%10[BH]9%11%12[BH]%10%118[BH]823[BH]2%161[BH]1%13%15[BH]%149%10[BH]%11821)[cH]1[cH]4[cH]5[cH]6[cH]71
• 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: 11.5996 ± 0.0015 Å
• b: 10.1335 ± 0.0013 Å
• c: 26.01 ± 0.003 Å
• α: 90°
• β: 98.357 ± 0.002°
• γ: 90°
• Cell volume: 3024.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0456
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No