Information card for entry 7244041

Structure parameters

• Formula: C28 H25 Cl4 N3 O4
• Calculated formula: C28 H25 Cl4 N3 O4
• SMILES: Clc1c(Nc2c(cccc2)C(=O)O)c(Cl)ccc1.Clc1c(Nc2c(cccc2)C(=O)[O-])c(Cl)ccc1.[NH2+](C)C
• 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: 14.2255 ± 0.0002 Å
• b: 24.628 ± 0.0003 Å
• c: 8.1632 ± 0.0001 Å
• α: 90°
• β: 99.282 ± 0.001°
• γ: 90°
• Cell volume: 2822.49 ± 0.06 ų
• Cell temperature: 259.6 ± 0.6 K
• Ambient diffraction temperature: 259.6 ± 0.6 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No