Information card for entry 2015614

Structure parameters

• Common name: 2-amino-4,6-dimethylpyrimidinium salicylate
• Chemical name: 2-amino-4,6-dimethylpyrimidinium salicylate
• Formula: C13 H15 N3 O3
• Calculated formula: C13 H15 N3 O3
• SMILES: [nH+]1c(N)nc(cc1C)C.Oc1c(C(=O)[O-])cccc1
• Title of publication: Hydrogen-bonding and π‒π interactions in 2-amino-4,6-dimethylpyrimidinium salicylate
• Authors of publication: Packianathan Thomas Muthiah; Kasthuri Balasubramani; Urszula Rychlewska; Agnieszka Plutecka
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o605 - o607
• a: 11.039 ± 0.002 Å
• b: 13.995 ± 0.003 Å
• c: 17.371 ± 0.003 Å
• α: 90°
• β: 99.04 ± 0.03°
• γ: 90°
• Cell volume: 2650.3 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1477
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes