Information card for entry 4088431

Structure parameters

• Formula: C55.25 H40 B2 Cl0.75 F20 N2
• Calculated formula: C55.25 H40 B2 Cl0.75 F20 N2
• Title of publication: Mechanistic Studies on the Rearrangement of a Boron Cation: From a nido-Carborane to a Planar Boracycle
• Authors of publication: Lin, Ya-Fan; Shen, Chao-Tang; Hsiao, Yu-Ting; Liu, Yi-Hung; Peng, Shie-Ming; Chiu, Ching-Wen
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 1464
• a: 18.2642 ± 0.001 Å
• b: 17.8075 ± 0.0006 Å
• c: 17.0768 ± 0.001 Å
• α: 90°
• β: 111.885 ± 0.007°
• γ: 90°
• Cell volume: 5153.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1223
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.2185
• Weighted residual factors for all reflections included in the refinement: 0.2509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No