Information card for entry 2200629

Structure parameters

• Chemical name: 2,5-Dichloroaniline
• Formula: C6 H5 Cl2 N
• Calculated formula: C6 H5 Cl2 N
• SMILES: Clc1c(N)cc(Cl)cc1
• Title of publication: 2,5-Dichloroaniline, a monoclinic structure with a pseudo-tetragonal unit cell
• Authors of publication: Philip J Cox
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: o1203 - o1205
• a: 13.1141 ± 0.0006 Å
• b: 3.8137 ± 0.0001 Å
• c: 13.1699 ± 0.0007 Å
• α: 90°
• β: 90.033 ± 0.002°
• γ: 90°
• Cell volume: 658.67 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 396 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes