Information card for entry 4502397

Structure parameters

• Chemical name: 4-amino3methoxybenzoic acid:4-hydroxy3nitrobenzoic acid
• Formula: C15 H14 N2 O8
• Calculated formula: C15 H14 N2 O8
• SMILES: c1(cc(c(cc1)N)OC)C(=O)O.c1(cc(c(cc1)O)N(=O)=O)C(=O)O
• 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: 7.174 ± 0.005 Å
• b: 7.39 ± 0.005 Å
• c: 14.81 ± 0.005 Å
• α: 87.838 ± 0.005°
• β: 77.665 ± 0.005°
• γ: 73.057 ± 0.005°
• Cell volume: 733.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1073
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No