Information card for entry 2021197

Structure parameters

• Chemical name: 4-Amino-5-chloro-2,6-dimethylpyrimidine‒3-bromothiophene-2-carboxylic acid (1/1)
• Formula: C11 H11 Br Cl N3 O2 S
• Calculated formula: C11 H11 Br Cl N3 O2 S
• 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: 7.5237 ± 0.0004 Å
• b: 7.5739 ± 0.0004 Å
• c: 12.5089 ± 0.0007 Å
• α: 79.629 ± 0.002°
• β: 79.596 ± 0.002°
• γ: 75.895 ± 0.002°
• Cell volume: 673 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes