Information card for entry 4101914

Structure parameters

• Formula: C20 H21 B F2 O3
• Calculated formula: C20 H21 B F2 O3
• SMILES: [B]1(F)([O]=C(C=C(O1)c1ccc(cc1)OC)c1ccc(cc1)C(C)(C)C)F
• 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: 14.5159 ± 0.0002 Å
• b: 6.9687 ± 0.0001 Å
• c: 17.3259 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1752.64 ± 0.04 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.1879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No