Information card for entry 2240146

Structure parameters

• Common name: DTCDD
• Chemical name: 1,6-Dithiacyclodeca-<i>cis</i>-3,<i>cis</i>-8-diene
• Formula: C8 H12 S2
• Calculated formula: C8 H12 S2
• SMILES: C1C=CCSCC=CCS1
• Title of publication: Crystal structure of 1,6-dithiacyclodeca-<i>cis</i>-3,<i>cis</i>-8-diene (DTCDD)
• Authors of publication: Baughman, Russell G.; Delanty, Molly C.; Ortwerth, Michael F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: o1218
• a: 13.5706 ± 0.0006 Å
• b: 7.5329 ± 0.0004 Å
• c: 8.4303 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 861.8 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c a
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes