Information card for entry 2226105

Structure parameters

• Chemical name: 2-Chloro-4-(1<i>H</i>-pyrazol-1-yl)-5-(trifluoromethyl)pyrimidine
• Formula: C8 H4 Cl F3 N4
• Calculated formula: C8 H4 Cl F3 N4
• SMILES: Clc1ncc(c(n2nccc2)n1)C(F)(F)F
• Title of publication: 2-Chloro-4-(1<i>H</i>-pyrazol-1-yl)-5-(trifluoromethyl)pyrimidine
• Authors of publication: Bunker, Kevin D.; Moore, Curtis; Palmer, Cynthia L.; Rheingold, Arnold L.; Yanovsky, Alex
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1448
• a: 5.5776 ± 0.0003 Å
• b: 7.7117 ± 0.0004 Å
• c: 21.8335 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 939.12 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes