Information card for entry 2205631

Structure parameters

• Chemical name: 2-Iodoaniline
• Formula: C6 H6 I N
• Calculated formula: C6 H6 I N
• SMILES: Nc1c(I)cccc1
• Title of publication: 2-Iodoaniline at 100 K
• Authors of publication: Andrew Parkin; Christopher K. Spanswick; Colin R. Pulham; Chick C. Wilson
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1087 - o1089
• a: 11.2952 ± 0.0008 Å
• b: 11.2952 ± 0.0008 Å
• c: 4.5325 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 500.79 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.124
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes