Information card for entry 2022328

Structure parameters

• Chemical name: 2-Methyl-6-nitroanilinium triiodide
• Formula: C7 H9 I3 N2 O2
• Calculated formula: C7 H9 I3 N2 O2
• SMILES: [I-].O=N(=O)c1c([NH3+])c(ccc1)C.II
• Title of publication: Structural and theoretical analysis of 2-chloro-4-nitroaniline and 2-methyl-6-nitroaniline salts
• Authors of publication: Medviediev, Volodymyr; Daszkiewicz, Marek
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 3
• Pages of publication: 125 - 136
• a: 7.084 ± 0.0002 Å
• b: 11.5247 ± 0.0004 Å
• c: 16.3921 ± 0.0006 Å
• α: 90°
• β: 98.738 ± 0.003°
• γ: 90°
• Cell volume: 1322.73 ± 0.08 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes