Information card for entry 2009644

Structure parameters

• Formula: C12 H8 N2 S2
• Calculated formula: C12 H8 N2 S2
• SMILES: N#CC(=C1C=CC=CC2=C1SCCS2)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: 18.331 ± 0.003 Å
• b: 15.887 ± 0.005 Å
• c: 7.643 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2225.8 ± 1 ų
• Cell temperature: 292 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.04948
• Weighted residual factors for significantly intense reflections: 0.063
• Goodness-of-fit parameter for significantly intense reflections: 2.45
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No