Information card for entry 2234609

Structure parameters

• Chemical name: 5-Nitro-2-trifluoromethyl-1<i>H</i>-benzimidazole monohydrate
• Formula: C8 H6 F3 N3 O3
• Calculated formula: C8 H6 F3 N3 O3
• SMILES: FC(F)(F)c1[nH]c2c(n1)cc(N(=O)=O)cc2.O
• Title of publication: 5-Nitro-2-trifluoromethyl-1<i>H</i>-benzimidazole monohydrate
• Authors of publication: Liu, Ming-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1487
• a: 7.6209 ± 0.0015 Å
• b: 10.393 ± 0.002 Å
• c: 13.093 ± 0.003 Å
• α: 90°
• β: 97.63 ± 0.03°
• γ: 90°
• Cell volume: 1027.8 ± 0.4 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: 0.1073
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1964
• Weighted residual factors for all reflections included in the refinement: 0.2208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes