Information card for entry 4085200

Structure parameters

• Formula: C23 H34 B9 Co O4 S2
• Calculated formula: C23 H34 B9 Co O4 S2
• SMILES: [B]12345[BH]678[BH]9%10[BH]%11%126[BH2]69[BH]9%13[BH]%141([BH]27%11[BH]%1269%14)[C]14%13[C]38%10[S](CC(=O)OCC)[Co]2346(C(=C5)c5ccccc5)([cH]5[cH]2[cH]3[cH]4[cH]65)[S]1CC(=O)OCC
• 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: 17.859 ± 0.007 Å
• b: 10.227 ± 0.004 Å
• c: 17.341 ± 0.007 Å
• α: 90°
• β: 115.327 ± 0.006°
• γ: 90°
• Cell volume: 2863 ± 2 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: 0.0856
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No