Information card for entry 7061423

Structure parameters

• Chemical name: 3-carboxyanilinium 2,4-Dichlorophenoxyacetate
• Formula: C15 H13 Cl2 N O5
• Calculated formula: C15 H13 Cl2 N O5
• SMILES: Clc1c(OCC(=O)[O-])ccc(Cl)c1.OC(=O)c1cc([NH3+])ccc1
• Title of publication: Combined virtual and experimental screening of multicomponent crystals of 2,4-dichlorophenoxyacetic acid
• Authors of publication: Li, Jiulong; Li, Chang; Ji, Xu; Sun, Qin; Li, Zhi; Liu, He; Zhou, Lina; Jing, Dingding; Gong, Junbo; Chen, Wei
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 18
• Pages of publication: 8708 - 8719
• a: 13.5922 ± 0.0007 Å
• b: 7.2986 ± 0.0004 Å
• c: 16.1444 ± 0.0009 Å
• α: 90°
• β: 109.48 ± 0.006°
• γ: 90°
• Cell volume: 1509.91 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0728
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No