Information card for entry 2020977

Structure parameters

• Chemical name: 5-Methyl-2-thiouracil‒6-amino-3<i>H</i>-isocytosine‒<i>N</i>,<i>N</i>-dimethylacetamide (2/2/1)
• Formula: C22 H33 N13 O5 S2
• Calculated formula: C22 H33 N13 O5 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: 23.53 ± 0.003 Å
• b: 8.7478 ± 0.0009 Å
• c: 14.2006 ± 0.0016 Å
• α: 90°
• β: 102.037 ± 0.01°
• γ: 90°
• Cell volume: 2858.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes