Information card for entry 4506663

Structure parameters

• Chemical name: 2-amino-4,6-dimethylpyrimidine-adipic acid
• Formula: C18 H28 N6 O4
• Calculated formula: C18 H28 N6 O4
• SMILES: OC(=O)CCCCC(=O)O.n1c(nc(C)cc1C)N.n1c(nc(cc1C)C)N
• 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: 8.2625 ± 0.0003 Å
• b: 17.4876 ± 0.0005 Å
• c: 14.3439 ± 0.0005 Å
• α: 90°
• β: 93.532 ± 0.002°
• γ: 90°
• Cell volume: 2068.63 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0802
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4506407
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No