Information card for entry 2232717

Structure parameters

• Chemical name: 2-Trifluoromethyl-1<i>H</i>-benzimidazol-3-ium hydrogen sulfate
• Formula: C8 H7 F3 N2 O4 S
• Calculated formula: C8 H7 F3 N2 O4 S
• SMILES: S(=O)(=O)(O)[O-].[nH]1c2c([nH+]c1C(F)(F)F)cccc2
• Title of publication: 2-Trifluoromethyl-1<i>H</i>-benzimidazol-3-ium hydrogen sulfate
• Authors of publication: Liu, Ming-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3473
• a: 9.4119 ± 0.0013 Å
• b: 9.4119 ± 0.0013 Å
• c: 21.96 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1684.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes