Information card for entry 2015310

Structure parameters

• Chemical name: 2-methyl-4-nitroanilinium iodide
• Formula: C7 H9 I N2 O2
• Calculated formula: C7 H9 I N2 O2
• SMILES: c1(c(cc(cc1)N(=O)=O)C)[NH3+].[I-]
• Title of publication: Hydrogen bonding in isomorphous 2-methyl-4-nitroanilinium bromide and iodide
• Authors of publication: Lemmerer, Andreas; Billing, David G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o271 - o273
• a: 14.671 ± 0.004 Å
• b: 9.83 ± 0.003 Å
• c: 6.875 ± 0.002 Å
• α: 90°
• β: 93.782 ± 0.007°
• γ: 90°
• Cell volume: 989.3 ± 0.5 ų
• Cell temperature: 293 ± 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 significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No