Information card for entry 2010262

Structure parameters

• Formula: C12 H10 F3 N O2
• Calculated formula: C12 H10 F3 N O2
• SMILES: O=c1oc2cc(ccc2c(c1)C(F)(F)F)N(C)C
• Title of publication: 7-Dimethylamino-4-trifluoromethylcoumarin, a new polymeric form
• Authors of publication: Jasinski, Jerry P.; Paight, Ernest S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 1928 - 1930
• a: 7.2796 ± 0.0007 Å
• b: 15.755 ± 0.002 Å
• c: 9.834 ± 0.001 Å
• α: 90°
• β: 91.087 ± 0.009°
• γ: 90°
• Cell volume: 1127.7 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 23 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0654
• Goodness-of-fit parameter for significantly intense reflections: 2.888
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No