Information card for entry 2220069

Structure parameters

• Chemical name: 2-Chloro-4-iodoaniline
• Formula: C6 H5 Cl I N
• Calculated formula: C6 H5 Cl I N
• SMILES: Ic1cc(Cl)c(N)cc1
• Title of publication: 2-Chloro-4-iodoaniline
• Authors of publication: Xu, Yun-Hua; Wang, Can; Qu, Fanqi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2300
• a: 5.6277 ± 0.0002 Å
• b: 8.7859 ± 0.0003 Å
• c: 14.9217 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 737.79 ± 0.04 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections included in the refinement: 0.0463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes