Information card for entry 2216640

Structure parameters

• Chemical name: 2-Amino-5-(salicylideneamino)-1,3,4-thiadiazole
• Formula: C9 H8 N4 O S
• Calculated formula: C9 H8 N4 O S
• SMILES: n1nc(N)sc1/N=C/c1c(O)cccc1
• Title of publication: 2-Amino-5-(salicylideneamino)-1,3,4-thiadiazole
• Authors of publication: Zhifo Guo; Mingqin Yang; Rufen Zhang; Yuying Sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4817 - o4817
• a: 5.841 ± 0.002 Å
• b: 30.421 ± 0.01 Å
• c: 10.915 ± 0.004 Å
• α: 90°
• β: 97.282 ± 0.004°
• γ: 90°
• Cell volume: 1923.8 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1086
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes