Information card for entry 2229563

Structure parameters

• Common name: Bis[(benzothiazol-2-yl)methyl] sulfide
• Chemical name: 2,2'-(Sulfanediyldimethylene)bis(1,3-benzothiazole)
• Formula: C16 H12 N2 S3
• Calculated formula: C16 H12 N2 S3
• SMILES: s1c(nc2c1cccc2)CSCc1sc2c(n1)cccc2
• Title of publication: 2,2'-(Sulfanediyldimethylene)bis(1,3-benzothiazole)
• Authors of publication: Strasser, Christoph E.; Jongh, Leigh-Anne de; Raubenheimer, Helgard G.; Cronje, Stephanie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o622
• a: 6.3714 ± 0.001 Å
• b: 7.8748 ± 0.0013 Å
• c: 15.339 ± 0.003 Å
• α: 78.616 ± 0.003°
• β: 89.537 ± 0.003°
• γ: 74.707 ± 0.003°
• Cell volume: 727 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes