Information card for entry 2201120

Structure parameters

• Chemical name: 3-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenylpyrazol-4-ylimino)-4,4,4-trifluoro- 1-(2-thienyl)butane-1,2-dione
• Formula: C19 H14 F3 N3 O3 S
• Calculated formula: C19 H14 F3 N3 O3 S
• SMILES: O=C(/C(=N\c1c(C)n(n(c1=O)c1ccccc1)C)/C(F)(F)F)C(=O)c1cccs1
• Title of publication: 3-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenylpyrazol-4-ylimino)-4,4,4-trifluoro-1-(2-thienyl)butane-1,2-dione
• Authors of publication: Jin-Ling Wang; Ming Yu; Xiu-Mei Su; Fang-Ming Miao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: o385 - o387
• a: 10.964 ± 0.003 Å
• b: 12.57 ± 0.003 Å
• c: 13.84 ± 0.004 Å
• α: 90°
• β: 96.822 ± 0.005°
• γ: 90°
• Cell volume: 1893.9 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.061
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes