Information card for entry 2018666

Structure parameters

• Chemical name: 4,6-Diaminopyrimidine-2(1<i>H</i>)-thione hemihydrate
• Formula: C4 H7 N4 O0.5 S
• Calculated formula: C4 H7 N4 O0.5 S
• Title of publication: 4,6-Diaminopyrimidine-2(1<i>H</i>)-thione hemihydrate: a three-dimensional hydrogen-bonded framework
• Authors of publication: Zhang, Zhenfeng; Xian, Dong; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o377 - o380
• a: 9.7274 ± 0.0019 Å
• b: 13.259 ± 0.003 Å
• c: 19.982 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2577.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c a
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes