Information card for entry 7247081

Structure parameters

• Formula: C14 H13 N O2
• Calculated formula: C14 H13 N O2
• SMILES: OC(=O)c1ccc(Nc2cc(ccc2)C)cc1
• Title of publication: Solvatomorphism and first-time observation of acid–acid catemer in 4-phenylamino-benzoic acids
• Authors of publication: Liu, Xiaoting; Cui, Jingliang; Zeng, Qun; Fang, Liwen; Liang, Peng-Yu; Zhou, Pan-Pan; Parkin, Sean; Li, Tonglei; Ruan, Shigang; Long, Sihui
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 30
• Pages of publication: 21021 - 21035
• a: 13.5689 ± 0.0006 Å
• b: 5.8946 ± 0.0002 Å
• c: 14.9692 ± 0.0008 Å
• α: 90°
• β: 98.919 ± 0.004°
• γ: 90°
• Cell volume: 1182.81 ± 0.09 ų
• Cell temperature: 302.98 ± 0.1 K
• Ambient diffraction temperature: 302.98 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0661
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No