Information card for entry 2201733

Structure parameters

• Chemical name: 2,2'-[1,4-phenylenebis(methylenethio)]dithiazole
• Formula: C14 H12 N2 S4
• Calculated formula: C14 H12 N2 S4
• SMILES: c1csc(n1)SCc1ccc(cc1)CSc1nccs1
• Title of publication: 2,2'-[1,4-Phenylenebis(methylenethio)]dithiazole
• Authors of publication: Zhang, Wei; Liu, Hui-Min; Li, Chun-Bao; Zhang, Wen-Qin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o26 - o27
• a: 6.366 ± 0.003 Å
• b: 15.411 ± 0.006 Å
• c: 7.679 ± 0.003 Å
• α: 90°
• β: 91.331 ± 0.007°
• γ: 90°
• Cell volume: 753.2 ± 0.5 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: 0.0689
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes