Information card for entry 2019910

Structure parameters

• Chemical name: 2-amino-4,6-dimethyl pyrimidin-1-ium thiobarbiturate trihydrate
• Formula: C10 H19 N5 O5 S
• Calculated formula: C10 H19 N5 O5 S
• SMILES: S=C1NC(=O)C=C([O-])N1.[nH+]1c(nc(cc1C)C)N.O.O.O
• Title of publication: Hydrogen bonding patterns in salts of derivatives of aminopyrimidine and thiobarbituric acid
• Authors of publication: Gomathi, Sundaramoorthy; Nirmalram, Jeyaraman Selvaraj; Muthiah, Packianathan Thomas
• Journal of publication: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• a: 12.0229 ± 0.0002 Å
• b: 12.1092 ± 0.0003 Å
• c: 13.2095 ± 0.0002 Å
• α: 98.921 ± 0.001°
• β: 115.403 ± 0.001°
• γ: 108.241 ± 0.001°
• Cell volume: 1553.23 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes