Information card for entry 2219997

Structure parameters

• Chemical name: 3-(2-Thioxo-1,3-dithiol-4-ylsulfanyl)propanenitrile
• Formula: C6 H5 N S4
• Calculated formula: C6 H5 N S4
• SMILES: S1C(=S)SC=C1SCCC#N
• Title of publication: 3-(2-Thioxo-1,3-dithiol-4-ylsulfanyl)propanenitrile
• Authors of publication: Zhao, Bang-Tun; Ding, Jing-Jing; Qu, Gui-Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2078
• a: 5.2961 ± 0.0009 Å
• b: 10.8917 ± 0.0019 Å
• c: 16.031 ± 0.003 Å
• α: 90°
• β: 97.302 ± 0.002°
• γ: 90°
• Cell volume: 917.2 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0316
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes