Information card for entry 2014713

Structure parameters

• Common name: 2-amino-4,6-dimethylpyrimidinium hydrogensulfate
• Chemical name: 2-amino-4,6-dimethylpyrimidinium hydrogen sulfate
• Formula: C6 H11 N3 O4 S
• Calculated formula: C6 H11 N3 O4 S
• SMILES: S(=O)(=O)(O)[O-].[nH+]1c(N)nc(cc1C)C
• Title of publication: Hydrogen-bonding patterns in 2-amino-4,6-dimethylpyrimidinium hydrogen sulfate
• Authors of publication: Madhukar Hemamalini; Packianathan Thomas Muthiah; Urszula Rychlewska; Agnieszka Plutecka
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o95 - o97
• a: 7.025 ± 0.001 Å
• b: 6.724 ± 0.001 Å
• c: 20.2 ± 0.004 Å
• α: 90°
• β: 90.27 ± 0.03°
• γ: 90°
• Cell volume: 954.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.031
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes