Information card for entry 2238737

Structure parameters

• Chemical name: 5,6-Dimethyl-1<i>H</i>-benzimidazol-3-ium nitrate
• Formula: C9 H11 N3 O3
• Calculated formula: C9 H11 N3 O3
• SMILES: c1c(c(cc2c1[nH]c[nH+]2)C)C.N(=O)(=O)[O-]
• Title of publication: 5,6-Dimethyl-1<i>H</i>-benzimidazol-3-ium nitrate
• Authors of publication: Liu, Bao-Cheng; Zhu, Shou-Jin; Liu, Fa-Qian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1645
• a: 6.938 ± 0.004 Å
• b: 14.694 ± 0.008 Å
• c: 10.379 ± 0.006 Å
• α: 90°
• β: 108.598 ± 0.009°
• γ: 90°
• Cell volume: 1002.9 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No