Information card for entry 4500951

Structure parameters

• Chemical name: 2-amino-4-chloro-6-methylpyrimidinephthalic acid
• Formula: C13 H12 Cl N3 O4
• Calculated formula: C13 H12 Cl N3 O4
• 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: 11.1623 ± 0.0005 Å
• b: 7.4613 ± 0.0003 Å
• c: 17.0269 ± 0.0008 Å
• α: 90°
• β: 93.404 ± 0.003°
• γ: 90°
• Cell volume: 1415.59 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0764
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No