Information card for entry 4502401

Structure parameters

• Chemical name: 3,5-diaminobenzoic acid 3,5-dinitrobenozate
• Formula: C14 H12 N4 O8
• Calculated formula: C14 H12 N4 O8
• SMILES: O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1.OC(=O)c1cc(cc([NH3+])c1)N
• 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: 7.0409 ± 0.0005 Å
• b: 14.9622 ± 0.0011 Å
• c: 13.832 ± 0.001 Å
• α: 90°
• β: 101.669 ± 0.007°
• γ: 90°
• Cell volume: 1427.05 ± 0.18 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 0.753
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No