Information card for entry 7247083

Structure parameters

• Formula: C18 H16 N2 O2
• Calculated formula: C18 H16 N2 O2
• SMILES: OC(=O)c1ccc(Nc2ccccc2)cc1.n1ccccc1
• 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: 8.2172 ± 0.0002 Å
• b: 11.5108 ± 0.0003 Å
• c: 16.6802 ± 0.0005 Å
• α: 90°
• β: 95.056 ± 0.003°
• γ: 90°
• Cell volume: 1571.58 ± 0.07 ų
• Cell temperature: 282 ± 20 K
• Ambient diffraction temperature: 282 ± 20 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: 0.0504
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No