Information card for entry 4085191

Structure parameters

• Formula: C23 H33 B10 Co O4 S2
• Calculated formula: C23 H33 B10 Co O4 S2
• SMILES: [Co]123456([S]([C]789%10[B]%11%12%13(C=C1c1ccccc1)[BH]1%147[BH]7%158[BH]8%169[BH]9%17%18[BH]%19%11([BH]%11%121[BH]1%147[BH]%1589[BH]%17%19%111)[C]%10%13%16%18SCC(=O)OCC)C6C(=O)OCC)[cH]1[cH]2[cH]3[cH]4[cH]51
• 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: 11.8798 ± 0.0012 Å
• b: 12.6092 ± 0.0013 Å
• c: 20.683 ± 0.002 Å
• α: 81.937 ± 0.002°
• β: 84.343 ± 0.001°
• γ: 77.912 ± 0.002°
• Cell volume: 2991.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0739
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No