Information card for entry 2019489

Structure parameters

• Chemical name: 4-Aminobenzoic acid
• Formula: C7 H7 N O2
• Calculated formula: C7 H7 N O2
• SMILES: OC(=O)c1ccc(cc1)N
• Title of publication: The structural properties of a noncentrosymmetric polymorph of 4-aminobenzoic acid
• Authors of publication: Benali-Cherif, Rim; Takouachet, Radhwane; Bendeif, El-Eulmi; Benali-Cherif, Nourredine
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: 323 - 325
• a: 26.9945 ± 0.0008 Å
• b: 3.7322 ± 0.0003 Å
• c: 12.6731 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1276.8 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes