Information card for entry 2013572

Structure parameters

• Formula: C6 H6 S5
• Calculated formula: C6 H6 S5
• SMILES: S=C1SC2SCCCSC=2S1
• Title of publication: 4,5-Propylenedithio-1,3-dithiole-2-thione and 4,5-propylenedithio-1,3-dithiol-2-one
• Authors of publication: Xue, Gang; Fang, Qi; Yu, Wentao
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o653 - o655
• a: 4.6572 ± 0.0013 Å
• b: 10.9765 ± 0.0014 Å
• c: 18.1026 ± 0.0017 Å
• α: 90°
• β: 90.147 ± 0.011°
• γ: 90°
• Cell volume: 925.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0684
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No