Information card for entry 4134177

Structure parameters

• Formula: C23 H17 F3
• Calculated formula: C23 H17 F3
• Title of publication: Boronate Ester Bullvalenes.
• Authors of publication: Patel, Harshal D.; Tran, Thanh-Huyen; Sumby, Christopher J.; Pašteka, Lukáš F; Fallon, Thomas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 8
• Pages of publication: 3680 - 3685
• a: 11.54 ± 0.003 Å
• b: 23.458 ± 0.005 Å
• c: 6.0948 ± 0.0011 Å
• α: 90°
• β: 92.458 ± 0.018°
• γ: 90°
• Cell volume: 1648.4 ± 0.6 ų
• Cell temperature: 150 ± 0.14 K
• Ambient diffraction temperature: 150 ± 0.14 K
• Number of distinct elements: 3
• 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: 0.2016
• Residual factor for significantly intense reflections: 0.1052
• Weighted residual factors for significantly intense reflections: 0.2526
• Weighted residual factors for all reflections included in the refinement: 0.3094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No