Information card for entry 2208507

Structure parameters

• Chemical name: 2-[4-(Diethylamino)-2-hydroxybenzoyl]-3,4,5,6-tetrafluorobenzoic acid
• Formula: C18 H15 F4 N O4
• Calculated formula: C18 H15 F4 N O4
• SMILES: Fc1c(F)c(F)c(F)c(C(=O)O)c1C(=O)c1c(O)cc(N(CC)CC)cc1
• Title of publication: 2-[4-(Diethylamino)-2-hydroxybenzoyl]-3,4,5,6-tetrafluorobenzoic acid
• Authors of publication: Yan, Fan-Yong; Ge, Feng-Yan; Wang Jin-Peng; Yan Xi-Long; Bai Guo-Yi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1509 - o1510
• a: 12.954 ± 0.002 Å
• b: 15.48 ± 0.003 Å
• c: 9.0431 ± 0.0016 Å
• α: 90°
• β: 100.321 ± 0.003°
• γ: 90°
• Cell volume: 1784.1 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0903
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes