Information card for entry 2226034

Structure parameters

• Chemical name: 4-Nitroanilinium triiodide monohydrate
• Formula: C6 H9 I3 N2 O3
• Calculated formula: C6 H9 I3 N2 O3
• SMILES: c1(ccc(cc1)[NH3+])N(=O)=O.O.I[I-]I
• Title of publication: 4-Nitroanilinium triiodide monohydrate
• Authors of publication: Billing, David G.; Black, Robert S.; Hexana, Wonga M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1186
• a: 4.8429 ± 0.0009 Å
• b: 14.701 ± 0.003 Å
• c: 18.346 ± 0.003 Å
• α: 90°
• β: 91.916 ± 0.003°
• γ: 90°
• Cell volume: 1305.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0343
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes