Information card for entry 2009645

Structure parameters

• Formula: C12 H8 N2 S2
• Calculated formula: C12 H8 N2 S2
• SMILES: N#CC(=C1C=CC2=C(C=C1)SCCS2)C#N
• Title of publication: 5- and 7-dicyanomethylene-1,2-ethylenedithiocycloheptatrienes
• Authors of publication: Kubo, K.; Mori, A.; Takeshita, H.; Tsuzuki, H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 4
• Pages of publication: 603 - 606
• a: 10.58 ± 0.002 Å
• b: 13.625 ± 0.002 Å
• c: 8.119 ± 0.001 Å
• α: 90°
• β: 100.83 ± 0.02°
• γ: 90°
• Cell volume: 1149.5 ± 0.3 ų
• Cell temperature: 293 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.097
• Goodness-of-fit parameter for significantly intense reflections: 3.52
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No