Information card for entry 2201630

Structure parameters

• Formula: C18 H16 N4 S8
• Calculated formula: C18 H16 N4 S8
• SMILES: N#CCCSC1=C(SCCC#N)SC(=C2SC(=C(S2)SCCC#N)SCCC#N)S1
• Title of publication: 2,3,6,7-Tetrakis(2-cyanoethylthio)tetrathiafulvalene
• Authors of publication: Liu, Guoqun; Xue, Gang; Yu, Wentao; Xu, Wen; Fang, Qi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o842 - o844
• a: 5.1016 ± 0.0013 Å
• b: 26.753 ± 0.005 Å
• c: 8.8805 ± 0.0015 Å
• α: 90°
• β: 96.031 ± 0.016°
• γ: 90°
• Cell volume: 1205.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes