Information card for entry 2214804

Structure parameters

• Chemical name: 1-(3-Carboxybenzyl)-1H-benzo[d]imidazol-3-ium nitrate monohydrate
• Formula: C15 H15 N3 O6
• Calculated formula: C15 H15 N3 O6
• SMILES: O=N(=O)[O-].C(=O)(c1cccc(c1)Cn1c[nH+]c2ccccc12)O.O
• Title of publication: 1-(3-Carboxybenzyl)-1<i>H</i>-benzo[<i>d</i>]imidazol-3-ium nitrate monohydrate
• Authors of publication: Zhao, Xia Xia; Ma, Jian Ping; Huang, Ru Qi.; Dong, Yu Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3440 - o3440
• a: 7.473 ± 0.002 Å
• b: 7.974 ± 0.002 Å
• c: 13.092 ± 0.004 Å
• α: 80.201 ± 0.004°
• β: 87.226 ± 0.004°
• γ: 89.146 ± 0.004°
• Cell volume: 767.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes