Information card for entry 2211414

Structure parameters

• Chemical name: 4,5-Bis{2-[(benzothiazol-2-yl)sulfanyl]ethylsulfanyl}-1,3-dithiole-2-thione
• Formula: C21 H16 N2 S9
• Calculated formula: C21 H16 N2 S9
• SMILES: S=C1SC(SCCSc2sc3c(n2)cccc3)=C(S1)SCCSc1sc2c(n1)cccc2
• Title of publication: 4,5-Bis{2-[(benzothiazol-2-yl)sulfanyl]ethylsulfanyl}-1,3-dithiole-2-thione
• Authors of publication: Jun-Qing Chen; Pu-Zhou Hu; Jian-Ge Wang; Gui-Rong Qu; Bang-Tun Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5469 - o5471
• a: 9.494 ± 0.0011 Å
• b: 10.787 ± 0.0013 Å
• c: 13.847 ± 0.0017 Å
• α: 110.536 ± 0.001°
• β: 105.588 ± 0.001°
• γ: 93.947 ± 0.001°
• Cell volume: 1258 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0584
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes