Information card for entry 4345981

Structure parameters

• Formula: C96 H72 B12 F36 O12
• Calculated formula: C96 H72 B12 F36 O12
• Title of publication: Rapid Synthesis of Redox-Active Dodecaborane B12(OR)12 Clusters Under Ambient Conditions
• Authors of publication: Alex I. Wixtrom; Yanwu Shao; Dahee Jung; Charles W. Machan; Shaunt N. Kevork; Elaine A. Qian; Jonathan C. Axtell; Saeed I. Khan; Clifford P. Kubiak; Alexander M. Spokoyny
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Pages of publication: 711 - 717
• a: 15.9651 ± 0.0003 Å
• b: 41.731 ± 0.0008 Å
• c: 21.9084 ± 0.0004 Å
• α: 90°
• β: 92.985 ± 0.001°
• γ: 90°
• Cell volume: 14576.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1108
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.1973
• Weighted residual factors for all reflections included in the refinement: 0.2129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No