Information card for entry 7247080

Structure parameters

• Formula: C14 H13 N O2
• Calculated formula: C14 H13 N O2
• SMILES: O=C(O)c1ccc(Nc2ccc(cc2)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: 5.8469 ± 0.0002 Å
• b: 6.4881 ± 0.0003 Å
• c: 15.9753 ± 0.0007 Å
• α: 80.106 ± 0.004°
• β: 85.81 ± 0.003°
• γ: 73.682 ± 0.004°
• Cell volume: 572.77 ± 0.04 ų
• Cell temperature: 302.99 ± 0.1 K
• Ambient diffraction temperature: 302.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No