Information card for entry 2021983

Structure parameters

• Common name: 6-Aminothiocytosine
• Chemical name: 4,6-Diamino-1,2-dihydropyrimidine-2-thione
• Formula: C4 H6 N4 S
• Calculated formula: C4 H6 N4 S
• SMILES: [nH]1c(=S)nc(N)cc1N
• 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: 9.7038 ± 0.0003 Å
• b: 10.5386 ± 0.0001 Å
• c: 15.3898 ± 0.0004 Å
• α: 90°
• β: 129.196 ± 0.004°
• γ: 90°
• Cell volume: 1219.7 ± 0.09 ų
• Cell temperature: 130 ± 1 K
• Ambient diffraction temperature: 130 ± 1 K
• Number of distinct elements: 4
• 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: 0.0368
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes