Information card for entry 2231487

Structure parameters

• Chemical name: 4-Amino-2-chlorobenzoic acid
• Formula: C7 H6 Cl N O2
• Calculated formula: C7 H6 Cl N O2
• SMILES: Clc1cc(N)ccc1C(=O)O
• Title of publication: 4-Amino-2-chlorobenzoic acid
• Authors of publication: Khan, Muneeb Hayat; Khan, Islam Ullah; Akkurt, Mehmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2247
• a: 3.9595 ± 0.0002 Å
• b: 22.6656 ± 0.0011 Å
• c: 8.0285 ± 0.0004 Å
• α: 90°
• β: 104.257 ± 0.002°
• γ: 90°
• Cell volume: 698.32 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes