Information card for entry 4112062

Structure parameters

• Formula: C7 H16 B9 Co S
• Calculated formula: C7 H16 B9 Co S
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Co]16782345[CH]234[CH]591[BH]1%103[BH]3%11%12[BH]%1321[BH]12%12[BH]%12%14%11[BH]5%103[BH]69%12[BH]71%14([BH]84%132)S
• Title of publication: Self-Assembly of Mercaptane-Metallacarborane Complexes by an Unconventional Cooperative Effect: A C-H...S-H...H-B Hydrogen/Dihydrogen Bond Interaction
• Authors of publication: José Giner Planas; Clara Viñas; Francesc Teixidor; Aleix Comas-Vives; Gregori Ujaque; Agustí Lledós; Mark E. Light; Michael B. Hursthouse
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 15976 - 15982
• a: 7.8092 ± 0.0012 Å
• b: 10.3674 ± 0.0006 Å
• c: 15.709 ± 0.003 Å
• α: 90°
• β: 90.967 ± 0.012°
• γ: 90°
• Cell volume: 1271.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No