Information card for entry 2205251

Structure parameters

• Chemical name: 2,3-Bis(2-cyanoethylsulfanyl)-6,7-bis(methylsulfanyl)tetrathiafulvalene
• Formula: C14 H14 N2 S8
• Calculated formula: C14 H14 N2 S8
• SMILES: S(C)C1=C(SC)SC(S1)=C1SC(=C(S1)SCCC#N)SCCC#N
• Title of publication: 2,3-Bis(2-cyanoethylsulfanyl)-6,7-bis(methylsulfanyl)tetrathiafulvalene
• Authors of publication: Bond, Andrew D.; Jeppesen, Jan O.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o765 - o766
• a: 16.285 ± 0.0004 Å
• b: 11.6795 ± 0.0003 Å
• c: 10.7413 ± 0.0003 Å
• α: 90°
• β: 103.635 ± 0.001°
• γ: 90°
• Cell volume: 1985.42 ± 0.09 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes