Information card for entry 2223416

Structure parameters

• Chemical name: 4-(Methylamino)benzoic acid
• Formula: C8 H9 N O2
• Calculated formula: C8 H9 N O2
• SMILES: CNc1ccc(cc1)C(=O)O
• Title of publication: 4-(Methylamino)benzoic acid
• Authors of publication: Çelik, Ísmail; Akkurt, Mehmet; Necefoğlu, Hacali; Aybirdi, Özgür; García-Granda, Santiago
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2574
• a: 5.0456 ± 0.0003 Å
• b: 36.339 ± 0.002 Å
• c: 12.6496 ± 0.0005 Å
• α: 90°
• β: 96.129 ± 0.004°
• γ: 90°
• Cell volume: 2306.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.094
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.204
• Weighted residual factors for all reflections included in the refinement: 0.2391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes