Information card for entry 4085192

Structure parameters

• Formula: C19 H31 B10 Co O6 S2
• Calculated formula: C19 H31 B10 Co O6 S2
• SMILES: [Co]123456([S]([C]789%10[C]%11%12%13(SCC(=O)OCC)[BH]%14%157[BH]7%16%17[BH]%18%10%14[BH]%10%149[B]98%11(C=C2C(=O)OC)[BH]28%10[BH]%107([BH]%12%15%16[BH]%1398%10)[BH]%17%18%142)C1C(=O)OCC)[cH]1[cH]4[cH]5[cH]3[cH]61
• 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: 10.889 ± 0.004 Å
• b: 11.574 ± 0.004 Å
• c: 12.328 ± 0.004 Å
• α: 67.217 ± 0.004°
• β: 89.341 ± 0.004°
• γ: 77.439 ± 0.004°
• Cell volume: 1393.6 ± 0.8 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: 0.0474
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No