Information card for entry 4085197

Structure parameters

• Formula: C27 H36 B10 Co Fe O4 S2
• Calculated formula: C27 H35 B10 Co Fe O4 S2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[C]12[Co]349%10%11(S[C]%12%13%14%15[BH]%16%17%18([BH]%19%20%12[BH]%12%21%13[BH]%13%22%14[BH]%14%23%21[BH]%21%20%12[BH]%12%17%19[BH]%17%19%16[BH]%13%14([BH]%23%21%12%17)[C]%15%18%22%19SCC(=O)OCC)[CH]=13)(C2C(=O)OCC)[cH]1[cH]4[cH]9[cH]%10[cH]%111)[cH]1[cH]8[cH]7[cH]6[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: 11.311 ± 0.002 Å
• b: 21.679 ± 0.004 Å
• c: 13.649 ± 0.003 Å
• α: 90°
• β: 92.762 ± 0.003°
• γ: 90°
• Cell volume: 3343 ± 1.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• 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: 0.119
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No