Information card for entry 4306352

Structure parameters

• Formula: C14 H20 B10 Fe S2
• Calculated formula: C14 H20 B10 Fe S2
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%159[BH]968[BH]615[BH]152[BH]%11%14([BH]%15961)[C]14%135[C]37%10%12SC(=CS1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• Title of publication: Cobalt(III)-Mediated Disulfuration and Hydrosulfuration of Alkynes
• Authors of publication: Bao-Hua Xu; Xu-Qing Peng; Zhi-Wei Xu; Yi-Zhi Li; Hong Yan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7928 - 7933
• a: 16.585 ± 0.004 Å
• b: 16.254 ± 0.004 Å
• c: 14.786 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3985.9 ± 1.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No