Information card for entry 2014409

Structure parameters

• Common name: 2-amino-4,6-dimethylpyrimidinium picolinate hemihydrate
• Chemical name: 2-amino-4,6-dimethylpyrimidin-1-ium pyridine-2-carboxylate hemihydrate
• Formula: C12 H15 N4 O2.5
• Calculated formula: C12 H15 N4 O2.5
• SMILES: c1(cc(C)[nH+]c(N)n1)C.c1(ncccc1)C(=O)[O-].O
• Title of publication: Hydrogen-bonding patterns in trimethoprim picolinate and 2-amino-4,6-dimethylpyrimidinium picolinate hemihydrate
• Authors of publication: Madhukar Hemamalini; Packianathan Thomas Muthiah; Daniel E. Lynch
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o107 - o110
• a: 15.7666 ± 0.0004 Å
• b: 8.798 ± 0.0001 Å
• c: 18.5038 ± 0.0004 Å
• α: 90°
• β: 102.74 ± 0.001°
• γ: 90°
• Cell volume: 2503.56 ± 0.09 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.255
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes