Information card for entry 8106486

Structure parameters

• Common name: 1-methyl-2,4-dinitro-5-iodoimidzole
• Chemical name: 1-methyl-2,4-dinitro-5-iodoimidzole
• Formula: C4 H3 I N4 O4
• Calculated formula: C4 H3 I N4 O4
• SMILES: Ic1n(C)c(nc1N(=O)=O)N(=O)=O
• Title of publication: The crystal structure of 1-methyl-2,4-dinitro-5-iodoimidazole, C4H3IN4O4
• Authors of publication: Lizhen, Chen; Pengbao, Lian; Jianlong, Wang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 2
• Pages of publication: 213 - 214
• a: 9.9513 ± 0.0006 Å
• b: 11.3365 ± 0.0004 Å
• c: 14.3295 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1616.55 ± 0.18 ų
• Cell temperature: 105.3 K
• Ambient diffraction temperature: 105.3 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No