Information card for entry 2210121

Structure parameters

• Chemical name: 2,2'-(p-Phenylenedimethylenedithio)bis(4,5-dihydro-1,3-thiazine)
• Formula: C16 H20 N2 S4
• Calculated formula: C16 H20 N2 S4
• SMILES: C1CSC(=NC1)SCc1ccc(cc1)CSC1=NCCCS1
• Title of publication: 2,2'-(<i>p</i>-Phenylenedimethylenedithio)bis(4,5-dihydro-1,3-thiazine)
• Authors of publication: De-Qian Shi; Wei Wang; Jing Wang; Hai-Jun Chi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3949 - o3950
• a: 14.28 ± 0.003 Å
• b: 5.1581 ± 0.0013 Å
• c: 12.25 ± 0.003 Å
• α: 90°
• β: 103.782 ± 0.004°
• γ: 90°
• Cell volume: 876.3 ± 0.4 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: 0.06
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes