Information card for entry 7244038

Structure parameters

• Formula: C13 H9 Cl2 N O2
• Calculated formula: C13 H9 Cl2 N O2
• SMILES: Clc1c(Nc2c(cccc2)C(=O)O)c(Cl)ccc1
• Title of publication: Polymorphism and cocrystal salt formation of 2-((2,6-dichlorophenyl)amino)benzoic acid, harvest of a second form of 2-((2,6-dimethylphenyl)amino)benzoic acid, and isomorphism between the two systems
• Authors of publication: Zhoujin, Yunping; Li, Yuping; Zhang, Mingtao; Parkin, Sean; Guo, Ju; Li, Tonglei; Yu, Faquan; Long, Sihui
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 3
• Pages of publication: 681 - 690
• a: 7.3849 ± 0.0001 Å
• b: 8.0981 ± 0.0002 Å
• c: 11.1254 ± 0.0002 Å
• α: 72.216 ± 0.002°
• β: 84.21 ± 0.002°
• γ: 74.767 ± 0.002°
• Cell volume: 611.13 ± 0.02 ų
• Cell temperature: 299.78 ± 0.1 K
• Ambient diffraction temperature: 299.78 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No