Information card for entry 2019882

Structure parameters

• Chemical name: 6-Methyl-2-thiouracil‒6-amino-3<i>H</i>-isocytosine‒dimethyl sulfoxide (1/1/1)
• Formula: C11 H18 N6 O3 S2
• Calculated formula: C11 H18 N6 O3 S2
• SMILES: N1C(=S)NC(=O)C=C1C.n1c(N)[nH]c(=O)cc1N.S(=O)(C)C
• Title of publication: Cocrystals of 6-methyl-2-thiouracil: presence of the acceptor‒donor‒acceptor/donor‒acceptor‒donor synthon
• Authors of publication: Hützler, Wilhelm Maximilian; Egert, Ernst
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• a: 8.252 ± 0.0007 Å
• b: 23.9532 ± 0.0019 Å
• c: 8.2133 ± 0.0006 Å
• α: 90°
• β: 102.496 ± 0.006°
• γ: 90°
• Cell volume: 1585 ± 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: 0.0593
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes