Information card for entry 2227019

Structure parameters

• Common name: 2,3-Bis[(2-cyanoethyl)sulfanyl]-1,4,5,8-tetrathiafulvalene-6,7-dicarbonitrile
• Chemical name: 2-{4,5-bis[(cyanomethyl)sulfanyl]-1,3-dithiolan-2-ylidene}-1,3-dithiolane- 4,5-dicarbonitrile
• Formula: C14 H8 N4 S6
• Calculated formula: C14 H8 N4 S6
• SMILES: C(#N)C1=C(C#N)SC(=C2SC(=C(S2)SCCC#N)SCCC#N)S1
• Title of publication: 2,3-Bis[(2-cyanoethyl)sulfanyl]-1,4,5,8-tetrathiafulvalene-6,7-dicarbonitrile
• Authors of publication: Jiang, Cui-Ping; Li, Bao; Yin, Bing-Zhu; Wu, Li-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2079
• a: 7.3055 ± 0.0015 Å
• b: 8.5193 ± 0.0017 Å
• c: 15.386 ± 0.003 Å
• α: 82.52 ± 0.03°
• β: 76.97 ± 0.03°
• γ: 72.43 ± 0.03°
• Cell volume: 887.4 ± 0.4 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0322
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes