Information card for entry 2021984

Structure parameters

• Common name: 6-Aminothiocytosine dimethylformamide monosolvate
• Chemical name: 4,6-Diamino-1,2-dihydropyrimidine-2-thione dimethylformamide monosolvate
• Formula: C7 H13 N5 O S
• Calculated formula: C7 H13 N5 O S
• SMILES: [nH]1c(=S)nc(N)cc1N.N(C=O)(C)C
• Title of publication: Solvent influence on the crystal packing of 6-aminothiocytosine
• Authors of publication: Grześkiewicz, Anita M.; Ostrowska, Agata; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• a: 9.7682 ± 0.0006 Å
• b: 13.3671 ± 0.0013 Å
• c: 16.5201 ± 0.0014 Å
• α: 90°
• β: 99.03 ± 0.007°
• γ: 90°
• Cell volume: 2130.3 ± 0.3 ų
• Cell temperature: 130 ± 1 K
• Ambient diffraction temperature: 130 ± 1 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: 0.1073
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.2117
• Weighted residual factors for all reflections included in the refinement: 0.2243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes