Information card for entry 7247084

Structure parameters

• Formula: C21 H22 N2 O2
• Calculated formula: C21 H22 N2 O2
• SMILES: OC(=O)c1ccc(Nc2c(cc(cc2C)C)C)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: 8.0697 ± 0.0005 Å
• b: 8.4048 ± 0.0004 Å
• c: 14.8801 ± 0.0006 Å
• α: 85.239 ± 0.004°
• β: 74.568 ± 0.005°
• γ: 73.318 ± 0.005°
• Cell volume: 931.88 ± 0.09 ų
• Cell temperature: 303.99 ± 0.1 K
• Ambient diffraction temperature: 303.99 ± 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: 0.0608
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No