Information card for entry 2021199

Structure parameters

• Chemical name: 4-Amino-5-chloro-2,6-dimethylpyrimidine—2,4-dichlorobenzoic acid (1/1)
• Formula: C13 H12 Cl3 N3 O2
• Calculated formula: C13 H12 Cl3 N3 O2
• SMILES: Clc1c(nc(nc1C)C)N.Clc1c(ccc(Cl)c1)C(=O)O
• Title of publication: Design of two series of 1:1 cocrystals involving 4-amino-5-chloro-2,6-dimethylpyrimidine and carboxylic acids
• Authors of publication: Rajam, Ammaiyappan; Muthiah, Packianathan Thomas; Butcher, Raymond John; Jasinski, Jerry P.; Wikaira, Jan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• a: 7.3015 ± 0.0004 Å
• b: 7.506 ± 0.0006 Å
• c: 14.9665 ± 0.0008 Å
• α: 92.539 ± 0.005°
• β: 98.522 ± 0.005°
• γ: 113.657 ± 0.007°
• Cell volume: 738.12 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes