Information card for entry 2206280

Structure parameters

• Chemical name: 7-Amino-3-(3-aminophenyl)-1H-quinazoline-2,4-dithione
• Formula: C14 H12 N4 S2
• Calculated formula: C14 H12 N4 S2
• SMILES: S=C1Nc2cc(N)ccc2C(=S)N1c1cccc(N)c1
• Title of publication: 7-Amino-3-(3-aminophenyl)-1<i>H</i>-quinazoline-2,4-dithione
• Authors of publication: Yu, Yun; Yang, Kai-Bin; Lin, Li-Rong; Huang, Rong-Bin; Zheng, Lan-Sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2310 - o2311
• a: 21.883 ± 0.002 Å
• b: 8.7246 ± 0.0006 Å
• c: 7.2407 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1382.4 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes