Information card for entry 2214186

Structure parameters

• Chemical name: 2-Methoxy-1-methyl-4-nitro-1H-imidazole
• Formula: C5 H7 N3 O3
• Calculated formula: C5 H7 N3 O3
• SMILES: n1(C)c(OC)nc(N(=O)=O)c1
• Title of publication: 2-Methoxy-1-methyl-4-nitro-1<i>H</i>-imidazole
• Authors of publication: Kubicki, Maciej; Wagner, Paweł
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3120 - o3120
• a: 3.9935 ± 0.0004 Å
• b: 15.4223 ± 0.0013 Å
• c: 11.1724 ± 0.0008 Å
• α: 90°
• β: 99.71 ± 0.007°
• γ: 90°
• Cell volume: 678.24 ± 0.1 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 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: 0.0399
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes