Information card for entry 2213320

Structure parameters

• Chemical name: 3-[4,5-Bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-yl]-1,3-thiazolidine-2-thione
• Formula: C12 H13 N3 S6
• Calculated formula: C12 H13 N3 S6
• SMILES: N#CCCSC1=C(SCCC#N)SC(S1)N1CCSC1=S
• Title of publication: 3-[4,5-Bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-yl]-1,3-thiazolidine-2-thione
• Authors of publication: Yang, Wei; Ren, Zhi-Gang; Dai, Jie; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2598 - o2598
• a: 25.252 ± 0.005 Å
• b: 8.2516 ± 0.0017 Å
• c: 16.017 ± 0.003 Å
• α: 90°
• β: 96.34 ± 0.03°
• γ: 90°
• Cell volume: 3317 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes