Information card for entry 2020562

Structure parameters

• Chemical name: 2,4,6-Triaminopyrimidinium 6-methoxymethyl-2-thiouracilate‒6-methoxymethyl-2-thiouracil (1/1)
• Formula: C16 H23 N9 O4 S2
• Calculated formula: C16 H23 N9 O4 S2
• 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: 6.8086 ± 0.0004 Å
• b: 8.1414 ± 0.0005 Å
• c: 18.6651 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1034.64 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 17
• Hermann-Mauguin space group symbol: P 2 2 21
• Hall space group symbol: P 2c 2
• Residual factor for all reflections: 0.0244
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes