Information card for entry 2225670

Structure parameters

• Chemical name: 1,3-Dithian-2-one azine
• Formula: C8 H12 N2 S4
• Calculated formula: C8 H12 N2 S4
• SMILES: C1CSC(=NN=C2SCCCS2)SC1
• Title of publication: 1,3-Dithian-2-one azine
• Authors of publication: Wang, Yan-Bo; Shi, Yan; Liu, Xiao-Lan; Liu, Yong-Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o955 - o956
• a: 9.3999 ± 0.0011 Å
• b: 11.9251 ± 0.0014 Å
• c: 10.7397 ± 0.0013 Å
• α: 90°
• β: 91.555 ± 0.002°
• γ: 90°
• Cell volume: 1203.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0543
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes