Information card for entry 2015684

Structure parameters

• Common name: trans-(1,10-decamethylenedithio)TTF
• Chemical name: 2,6-bis(2-cyanoethylsulfanyl)-3,7-(1,10-decamethylenedithio)tetrathiafulvalene
• Formula: C22 H28 N2 S8
• Calculated formula: C22 H28 N2 S8
• SMILES: S1C2=C3SC(=C(S3)SCCC#N)SCCCCCCCCCCSC(=C1SCCC#N)S2
• Title of publication: <i>Cis</i>- and <i>trans</i>-bis(2-cyanoethylsulfanyl)(decane-1,10-diyldithio)tetrathiafulvalene
• Authors of publication: Nygaard, Sune; Flood, Amar H.; Jeppesen, Jan O.; Bond, Andrew D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o677 - o680
• a: 7.8916 ± 0.0004 Å
• b: 26.1798 ± 0.0016 Å
• c: 12.9931 ± 0.0008 Å
• α: 90°
• β: 100.576 ± 0.002°
• γ: 90°
• Cell volume: 2638.8 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes