Information card for entry 4500953

Structure parameters

• Chemical name: 2-amino-4-chloro-6-methylpyrimidine-3-nitrobenzoic acid
• Formula: C12 H11 Cl N4 O4
• Calculated formula: C12 H11 Cl N4 O4
• SMILES: OC(=O)c1cc(N(=O)=O)ccc1.Clc1nc(nc(c1)C)N
• 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: 9.8924 ± 0.0003 Å
• b: 15.0036 ± 0.0004 Å
• c: 11.3404 ± 0.0004 Å
• α: 90°
• β: 121.196 ± 0.002°
• γ: 90°
• Cell volume: 1439.78 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0567
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No