Information card for entry 2015683

Structure parameters

• Common name: cis-(1,10-decamethylenedithio)TTF
• Chemical name: 2,7-Bis(2-cyanoethylsulfanyl)-3,6-(1,10-decamethylenedithio)tetrathiafulvalene
• Formula: C22 H28 N2 S8
• Calculated formula: C22 H28 N2 S8
• SMILES: S1C2SC(=C1SCCC#N)SCCCCCCCCCCSC1=C(SC=2S1)SCCC#N
• 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: 5.3573 ± 0.0008 Å
• b: 18.296 ± 0.003 Å
• c: 27.041 ± 0.005 Å
• α: 90°
• β: 90.753 ± 0.008°
• γ: 90°
• Cell volume: 2650.3 ± 0.8 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: 0.1407
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes