Information card for entry 2220349

Structure parameters

• Chemical name: 2-Amino-1<i>H</i>-benzoimidazol-3-ium 4,4,4-trifluoro-1,3-dioxo-1-phenylbutan-2-ide
• Formula: C17 H14 F3 N3 O2
• Calculated formula: C17 H14 F3 N3 O2
• SMILES: FC(F)(F)C([O-])=CC(=O)c1ccccc1.Nc1[nH]c2ccccc2[nH+]1
• Title of publication: 2-Amino-1<i>H</i>-benzoimidazol-3-ium 4,4,4-trifluoro-1,3-dioxo-1-phenylbutan-2-ide
• Authors of publication: Li, Gong-Chun; Yang, Feng-Ling; Yao, Chang-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2460
• a: 16.755 ± 0.003 Å
• b: 10.552 ± 0.002 Å
• c: 18.497 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3270.2 ± 1.1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes