Information card for entry 4101915

Structure parameters

• Formula: C20 H21 B F2 O3
• Calculated formula: C20 H21 B F2 O3
• SMILES: F[B]1(F)OC(=CC(=[O]1)c1ccc(cc1)C(C)(C)C)c1ccc(OC)cc1
• Title of publication: Polymorphism and Reversible Mechanochromic Luminescence for Solid-State Difluoroboron Avobenzone
• Authors of publication: Guoqing Zhang; Jiwei Lu; Michal Sabat; Cassandra L. Fraser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 2160 - 2162
• a: 24.448 ± 0.003 Å
• b: 7.0594 ± 0.0008 Å
• c: 10.29 ± 0.001 Å
• α: 90°
• β: 94.303 ± 0.004°
• γ: 90°
• Cell volume: 1770.9 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.1939
• Residual factor for significantly intense reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.2312
• Weighted residual factors for all reflections included in the refinement: 0.2719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.295
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No