Information card for entry 4506660

Structure parameters

• Chemical name: 2-amino-4,6-dimethylpyrimidine-5-chlorosalicylic acid
• Formula: C13 H14 Cl N3 O3
• Calculated formula: C13 H14 Cl N3 O3
• SMILES: Clc1cc(c(O)cc1)C(=O)[O-].[nH+]1c(N)nc(cc1C)C
• Title of publication: Design of Co-crystals/Salts of Aminopyrimidines and Carboxylic Acids through Recurrently Occurring Synthons
• Authors of publication: Ebenezer, Samuel; Muthiah, P. Thomas
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 3766
• a: 16.0278 ± 0.0004 Å
• b: 24.0006 ± 0.0006 Å
• c: 7.3516 ± 0.0002 Å
• α: 90°
• β: 92.297 ± 0.002°
• γ: 90°
• Cell volume: 2825.72 ± 0.13 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: 0.077
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4506404
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No