Information card for entry 4502399

Structure parameters

• Chemical name: 4-amino3-nitrobenzoic acid
• Formula: C7 H6 N2 O4
• Calculated formula: C7 H6 N2 O4
• SMILES: OC(=O)c1ccc(N)c(N(=O)=O)c1
• Title of publication: Designing Acid/Acid Co-Crystals through the Application of Hammett Substituent Constants
• Authors of publication: Seaton, Colin C.; Chadwick, Keith; Sadiq, Ghazala; Guo, Kun; Davey, Roger J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 726
• a: 6.9476 ± 0.0006 Å
• b: 10.5032 ± 0.0007 Å
• c: 10.4856 ± 0.0008 Å
• α: 90°
• β: 104.845 ± 0.008°
• γ: 90°
• Cell volume: 739.62 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No