Information card for entry 2020561

Structure parameters

• Chemical name: 2,4-Diaminopyrimidinium 6-methoxymethyl-2-thiouracilate
• Formula: C10 H14 N6 O2 S
• Calculated formula: C10 H14 N6 O2 S
• SMILES: n1c(cc([O-])[nH]c1=S)COC.[nH+]1c(N)nc(N)cc1
• Title of publication: 6-Propyl-2-thiouracil <i>versus</i> 6-methoxymethyl-2-thiouracil: enhancing the hydrogen-bonded synthon motif by replacement of a methylene group with an O atom
• Authors of publication: Hützler, Wilhelm Maximilian; Egert, Ernst; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 8
• a: 4.6843 ± 0.0004 Å
• b: 13.9818 ± 0.0019 Å
• c: 19.5128 ± 0.0019 Å
• α: 90°
• β: 91.45 ± 0.008°
• γ: 90°
• Cell volume: 1277.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1074
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes