Information card for entry 2204083

Structure parameters

• Chemical name: 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-(2,5-dioxo-2,5-dihydro-1H- pyrrol-1-yl)-1H-pyrazole-3-carbonitrile
• Formula: C15 H5 Cl2 F3 N4 O2
• Calculated formula: C15 H5 Cl2 F3 N4 O2
• SMILES: Clc1c(n2nc(cc2N2C(=O)C=CC2=O)C#N)c(Cl)cc(c1)C(F)(F)F
• Title of publication: 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-(2,5-dioxo-2,5-dihydro-1H- pyrrol-1-yl)-1H-pyrazole-3-carbonitrile
• Authors of publication: Yang, Zhiping; Zhong, Ping; Hu, Maolin
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1350 - o1351
• a: 12.8261 ± 0.001 Å
• b: 8.9942 ± 0.0007 Å
• c: 14.6896 ± 0.0012 Å
• α: 90°
• β: 104.217 ± 0.001°
• γ: 90°
• Cell volume: 1642.7 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No