Information card for entry 4500941

Structure parameters

• Chemical name: 2-amino-4-chloro-6-methylpyrimidine-4-chlorobenzoic acid
• Formula: C12 H11 Cl2 N3 O2
• Calculated formula: C12 H11 Cl2 N3 O2
• SMILES: Clc1nc(nc(c1)C)N.Clc1ccc(C(=O)O)cc1
• 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: 26.6684 ± 0.0004 Å
• b: 7.3762 ± 0.0001 Å
• c: 14.249 ± 0.0002 Å
• α: 90°
• β: 99.869 ± 0.002°
• γ: 90°
• Cell volume: 2761.46 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No