Information card for entry 2238358

Structure parameters

• Chemical name: 2-Cyanoanilinium iodide
• Formula: C7 H7 I N2
• Calculated formula: C7 H7 I N2
• SMILES: [I-].[NH3+]c1ccccc1C#N
• Title of publication: 2-Cyanoanilinium iodide
• Authors of publication: Vumbaco, David J.; Kammer, Michael N.; Koplitz, Lynn V.; Mague, Joel T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1288
• a: 10.1474 ± 0.0015 Å
• b: 8.6979 ± 0.0013 Å
• c: 18.073 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1595.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0168
• Residual factor for significantly intense reflections: 0.0162
• Weighted residual factors for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.0408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes