Information card for entry 2019809

Structure parameters

• Chemical name: 1-[(1-Methyl-5-nitro-1<i>H</i>-imidazol-2-yl)methyl]pyridinium iodide
• Formula: C10 H11 I N4 O2
• Calculated formula: C10 H11 I N4 O2
• SMILES: c1(cnc(C[n+]2ccccc2)n1C)N(=O)=O.[I-]
• Title of publication: Crystal structure of 1-[(1-methyl-5-nitro-1H-imidazol-2-yl)methyl]pyridinium iodide
• Authors of publication: Belguedj, Roumaissa; Bouraiou, Abdelmalek; Merazig, Hocine; Belfaitah, Ali; Bouacida, Sofiane
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: o133
• a: 11.035 ± 0.007 Å
• b: 9.073 ± 0.006 Å
• c: 12.859 ± 0.008 Å
• α: 90°
• β: 91.69 ± 0.02°
• γ: 90°
• Cell volume: 1286.9 ± 1.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0764
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes