Information card for entry 2209020

Structure parameters

• Chemical name: 7-Amino-1,2,3,4-tetrahydroquinazoline-2,4-dithione
• Formula: C8 H7 N3 S2
• Calculated formula: C8 H7 N3 S2
• SMILES: S=C1Nc2cc(N)ccc2C(=S)N1
• Title of publication: 7-Amino-1,2,3,4-tetrahydroquinazoline-2,4-dithione
• Authors of publication: Yang, Kai-Bin; Lin, Li-Rong; Huang, Rong-Bin; Zheng, Lan-Sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1938 - o1940
• a: 4.419 ± 0.001 Å
• b: 8.639 ± 0.002 Å
• c: 22.26 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 849.8 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes