Information card for entry 2209096

Structure parameters

• Common name: 1-(4-chlorophenacyl)-2-methyl-4,5-dinitroimidazole
• Chemical name: 1-(4-Chlorophenacyl)-2-methyl-4,5-dinitro-1H-imidazole
• Formula: C12 H9 Cl N4 O5
• Calculated formula: C12 H9 Cl N4 O5
• SMILES: Clc1ccc(C(=O)Cn2c(nc(c2N(=O)=O)N(=O)=O)C)cc1
• Title of publication: 1-(4-Chlorophenacyl)-2-methyl-4,5-dinitro-1<i>H</i>-imidazole
• Authors of publication: Gzella, Andrzej; Kaczmarek, Michał S.; Woźniak, Zenon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2168 - o2170
• a: 20.094 ± 0.003 Å
• b: 9.4907 ± 0.0014 Å
• c: 15.0418 ± 0.0017 Å
• α: 90°
• β: 106.953 ± 0.012°
• γ: 90°
• Cell volume: 2743.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes