Information card for entry 2202530

Structure parameters

• Common name: 2-dicyanomethylene-1,3-dithiole
• Chemical name: (1,3-Dithiol-2-ylidene)propanedinitrile
• Formula: C6 H2 N2 S2
• Calculated formula: C6 H2 N2 S2
• SMILES: S1C(SC=C1)=C(C#N)C#N
• Title of publication: (1,3-Dithiol-2-ylidene)propanedinitrile
• Authors of publication: Tomura, Masaaki; Yamashita, Yoshiro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o1941 - o1943
• a: 8.242 ± 0.001 Å
• b: 8.819 ± 0.0013 Å
• c: 5.64 ± 0.0006 Å
• α: 104.325 ± 0.011°
• β: 107.919 ± 0.009°
• γ: 108.32 ± 0.011°
• Cell volume: 342.37 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1761
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes