Information card for entry 2210235

Structure parameters

• Chemical name: 2-amino-4-(2,2,2-trifluoroethoxy)pyrimidine
• Formula: C6 H6 F3 N3 O
• Calculated formula: C6 H6 F3 N3 O
• SMILES: Nc1nc(OCC(F)(F)F)ccn1
• Title of publication: 2-Amino-4-(2,2,2-trifluoroethoxy)pyrimidine
• Authors of publication: Fei-Fei Sun; Ning Ma; Zheng-Ming Li; Hai-Bin Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3864 - o3865
• a: 12.135 ± 0.006 Å
• b: 10.537 ± 0.005 Å
• c: 13.705 ± 0.007 Å
• α: 90°
• β: 109.989 ± 0.009°
• γ: 90°
• Cell volume: 1646.8 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1052
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes