Information card for entry 4085194

Structure parameters

• Formula: C23 H33 B10 Co O4 S2
• Calculated formula: C23 H33 B10 Co O4 S2
• SMILES: [BH]1234[BH]567[B]89%10%11[BH]%12%13%14[BH]%15%16%17[BH]%181([BH]12%15[BH]235[BH]68%12[BH]%13%1612)[C]479([C]%10%14%17%18SCC(=O)OCC)S[Co]123456([CH]%11=[C]1(c1ccccc1)C2C(=O)OCC)[CH]1=[CH]3C4[CH]5=[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: 25.429 ± 0.002 Å
• b: 11.5719 ± 0.001 Å
• c: 21.845 ± 0.002 Å
• α: 90°
• β: 113.61 ± 0.001°
• γ: 90°
• Cell volume: 5890.1 ± 0.9 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: 0.0802
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No