Information card for entry 2243449

Structure parameters

• Chemical name: Bis(1,3-benzothiazol-2-yl) trithiocarbonate
• Formula: C15 H8 N2 S5
• Calculated formula: C15 H8 N2 S5
• SMILES: C(=S)(Sc1sc2c(n1)cccc2)Sc1sc2c(n1)cccc2
• Title of publication: Polymorphism of bis(1,3-benzothiazol-2-yl) trithiocarbonate
• Authors of publication: Kafuta, Kevin; Golz, Christopher; Alcarazo, Manuel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 7
• Pages of publication: 1126 - 1130
• a: 3.9458 ± 0.0015 Å
• b: 11.434 ± 0.003 Å
• c: 33.366 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1505.3 ± 0.9 ų
• Cell temperature: 298.65 K
• Ambient diffraction temperature: 298.65 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes