Information card for entry 2210498

Structure parameters

• Chemical name: trans-2,2'-[(2-Butene-1,4-diyl)dithio]bis(4,5-dihydro-1,3-thiazine)
• Formula: C12 H18 N2 S4
• Calculated formula: C12 H18 N2 S4
• SMILES: C(=C\CSC1=NCCCS1)/CSC1=NCCCS1
• Title of publication: <i>trans</i>-2,2'-[(2-Butene-1,4-diyl)dithio]bis(4,5-dihydro-1,3-thiazine)
• Authors of publication: Wang, Jing; Wang, Wei; Chi, Hai-Jun; Yang, Qing-Shan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4621 - o4622
• a: 8.282 ± 0.005 Å
• b: 10.578 ± 0.006 Å
• c: 9.625 ± 0.006 Å
• α: 90°
• β: 114.1 ± 0.008°
• γ: 90°
• Cell volume: 769.7 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.077
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes