Information card for entry 4085201

Structure parameters

• Formula: C21 H34 B9 Co O8 S2
• Calculated formula: C21 H34 B9 Co O8 S2
• SMILES: [B]12345[BH]678[BH2]9%10[BH]%11%127[BH]726[BH]261[BH]1([BH]9%11[BH]%12721)[C]146[C]38%10[S](CC(=O)OCC)[Co]2346(C(=C5C(=O)OC)C(=O)OC)([cH]5[cH]6[cH]4[cH]3[cH]25)[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: 9.8682 ± 0.0015 Å
• b: 34.802 ± 0.005 Å
• c: 18.025 ± 0.003 Å
• α: 90°
• β: 102.551 ± 0.003°
• γ: 90°
• Cell volume: 6042.4 ± 1.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No