Information card for entry 2020974

Structure parameters

• Chemical name: 5-Methyl-2-thiouracil‒2,4-diaminopyrimidine‒<i>N</i>,<i>N</i>-dimethylformamide (2/2/1)
• Formula: C21 H31 N13 O3 S2
• Calculated formula: C21 H31 N13 O3 S2
• Title of publication: Sulfur as hydrogen-bond acceptor in cocrystals of 2-thio-modified thymine
• Authors of publication: Hützler, Wilhelm Maximilian; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 1
• Pages of publication: 21 - 30
• a: 10.0743 ± 0.001 Å
• b: 14.383 ± 0.001 Å
• c: 18.647 ± 0.002 Å
• α: 90°
• β: 100.427 ± 0.008°
• γ: 90°
• Cell volume: 2657.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes