Information card for entry 2207153

Structure parameters

• Chemical name: 1-Methyl-4-nitro-1H-imidazole-2-carboxylic acid dihydrate
• Formula: C5 H9 N3 O6
• Calculated formula: C5 H9 N3 O6
• SMILES: OC(=O)c1nc(N(=O)=O)cn1C.O.O
• Title of publication: 1-Methyl-4-nitro-1<i>H</i>-imidazole-2-carboxylic acid dihydrate
• Authors of publication: Wu, Hai-Qiang; Liu, Zhi-Gang; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3759 - o3760
• a: 7.5163 ± 0.0009 Å
• b: 12.199 ± 0.002 Å
• c: 9.73 ± 0.001 Å
• α: 90°
• β: 97.735 ± 0.002°
• γ: 90°
• Cell volume: 884 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.049
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes