Information card for entry 2005980

Structure parameters

• Formula: C11 H12 N4 O3 S
• Calculated formula: C11 H12 N4 O3 S
• Title of publication: 2-Amino-5-methyl-10b<i>H</i>-1,3,4-thiadiazolo[3,2-<i>c</i>]quinazolin-6-ium-10b-carboxylate Hydrate
• Authors of publication: Zhang, Q.; Li, S.; Wang, L.; Liu, J.; Huang, X.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 325 - 327
• a: 8.084 ± 0.004 Å
• b: 8.389 ± 0.003 Å
• c: 10.216 ± 0.003 Å
• α: 96.04 ± 0.03°
• β: 92.73 ± 0.03°
• γ: 115.9 ± 0.04°
• Cell volume: 616.4 ± 0.5 ų
• Cell temperature: 296 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.05
• Goodness-of-fit parameter for significantly intense reflections: 1.44
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No