Information card for entry 2240752

Structure parameters

• Chemical name: 4-Amino-2,6-dichlorophenol
• Formula: C6 H5 Cl2 N O
• Calculated formula: C6 H5 Cl2 N O
• SMILES: Clc1c(O)c(Cl)cc(N)c1
• Title of publication: Crystal structure of 4-amino-2,6-dichlorophenol
• Authors of publication: McDonald, Kyle J.; Desikan, Vasumathi; Golen, James A.; Manke, David R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: o406
• a: 4.6064 ± 0.0005 Å
• b: 11.7569 ± 0.0012 Å
• c: 13.2291 ± 0.0013 Å
• α: 90°
• β: 96.76 ± 0.005°
• γ: 90°
• Cell volume: 711.47 ± 0.13 ų
• Cell temperature: 120.15 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 5
• 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: 0.0364
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0469
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes