Information card for entry 8107392

Structure parameters

• Formula: C19 H12 Cl F2 N5 O2
• Calculated formula: C19 H12 Cl F2 N5 O2
• Title of publication: Crystal structure of N-2,6-difluorobenzoyl-N′-[1-(3-chloro-4-methyl-phenyl)-4-cyano-1H-pyrazol-5-carbamoyl]urea, C19H12ClF2N5O2
• Authors of publication: Li, Nan; Li, Zheng; Wang, Tian Ci; Miao, Jun; Wu, Haixia; Gao, Jin Long; Shan, Ju Chuan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 2
• Pages of publication: 193 - 195
• a: 14.405 ± 0.009 Å
• b: 7.579 ± 0.005 Å
• c: 17.61 ± 0.009 Å
• α: 90°
• β: 95.856 ± 0.013°
• γ: 90°
• Cell volume: 1913 ± 2 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0763
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No