Information card for entry 2214573

Structure parameters

• Common name: CETTM-TTF
• Chemical name: 2,3-Bis(2-cyanoethylsulfanyl)-6,7-tetramethylenetetrathiafulvalene
• Formula: C16 H16 N2 S6
• Calculated formula: C16 H16 N2 S6
• SMILES: S1C(SC2=C1CCCC2)=C1SC(=C(S1)SCCC#N)SCCC#N
• Title of publication: 2,3-Bis(2-cyanoethylsulfanyl)-6,7-tetramethylenetetrathiafulvalene
• Authors of publication: Legros, Jean-Pierre; Fabre, Jean-Marc; Kaboub, Lakhemici
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3572 - o3572
• a: 30.4738 ± 0.0014 Å
• b: 8.8963 ± 0.0004 Å
• c: 6.915 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1874.68 ± 0.15 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections included in the refinement: 0.0511
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes