Information card for entry 2217544

Structure parameters

• Chemical name: 6,7,8,9,10,11,12,13-Octahydro-5H-1,3-dithiole[4,5-b][1,4]dithiacyclotridecine- 2-thione
• Formula: C12 H18 S5
• Calculated formula: C12 H18 S5
• SMILES: S1C(=S)SC2SCCCCCCCCCSC1=2
• Title of publication: 6,7,8,9,10,11,12,13-Octahydro-5<i>H</i>-1,3-dithiole[4,5-<i>b</i>][1,4]dithiacyclotridecine-2-thione
• Authors of publication: Heshmatpour, Felora; Darviche, Fatemeh; Emdadi, Zeynab; Neumueller, Bernhard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o402 - o402
• a: 5.588 ± 0.001 Å
• b: 13.067 ± 0.001 Å
• c: 20.446 ± 0.002 Å
• α: 90°
• β: 97.07 ± 0.01°
• γ: 90°
• Cell volume: 1481.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0821
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections included in the refinement: 0.0456
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes