Information card for entry 2204663

Structure parameters

• Chemical name: 6-Methoxycarbonyl-2-methyl-1H-benzimidazol-3-ium nitrate hemihydrate
• Formula: C10 H12 N3 O5.5
• Calculated formula: C10 H12 N3 O5.5
• SMILES: O.O=C(OC)c1ccc2[nH]c([nH+]c2c1)C.O=N(=O)[O-]
• Title of publication: 6-Methoxycarbonyl-2-methyl-1<i>H</i>-benzimidazol-3-ium nitrate hemihydrate
• Authors of publication: Cai-Feng Ding; Shu-Sheng Zhang; Xue-Mei Li; Hong Xu; Ping-Kai Ouyang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2441 - o2443
• a: 7.9107 ± 0.0006 Å
• b: 21.5276 ± 0.0017 Å
• c: 14.2691 ± 0.0011 Å
• α: 90°
• β: 94.573 ± 0.002°
• γ: 90°
• Cell volume: 2422.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1924
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1911
• Weighted residual factors for all reflections included in the refinement: 0.2486
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes