Information card for entry 4500950

Structure parameters

• Chemical name: 2-amino-4,6-dimethylpyrimidine-3-nitrobenzoic acid
• Formula: C13 H14 N4 O4
• Calculated formula: C13 H14 N4 O4
• SMILES: n1c(nc(cc1C)C)N.c1(cc(N(=O)=O)ccc1)C(=O)O
• Title of publication: Design of a Series of Isostructural Co-Crystals with Aminopyrimidines: Isostructurality through Chloro/Methyl Exchange and Studies on Supramolecular Architectures
• Authors of publication: Ebenezer, Samuel; Muthiah, P. Thomas; Butcher, Ray J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 3579
• a: 6.9651 ± 0.0001 Å
• b: 7.5279 ± 0.0002 Å
• c: 13.2985 ± 0.0003 Å
• α: 94.254 ± 0.001°
• β: 92.751 ± 0.001°
• γ: 98.482 ± 0.001°
• Cell volume: 686.52 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0657
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No