Information card for entry 4085199

Structure parameters

• Formula: C27 H37 B10 Co Fe O4 S2
• Calculated formula: C27 H37 B10 Co Fe O4 S2
• SMILES: [B]12345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%15%16%10[BH]%1079[BH]726[BH]261[BH]%12%15([BH]%16%1072)[C]4%146([C]38%11%13SCC(=O)OCC)S[C]1(=[CH]2C([c]34[cH]6[cH]7[cH]8[cH]3[Fe]39%10%114678[cH]4[cH]3[cH]9[cH]%10[cH]%114)[Co]3467512[cH]1[cH]3[cH]4[cH]6[cH]71)C(=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: 43.96 ± 0.02 Å
• b: 13.802 ± 0.008 Å
• c: 10.668 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6473 ± 6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No