Information card for entry 1557367

Structure parameters

• Common name: 5,8,11,14-tetrathia[9]helicene:(TCNQ)
• Formula: C42 H18 N4 S4
• Calculated formula: C42 N4 S4
• SMILES: c1c2c3c4c(ccc3sc2ccc1)sc1ccc2c(c41)c1c(s2)ccc2sc3ccccc3c12.N#CC(=C1C=CC(C=C1)=C(C#N)C#N)C#N
• Title of publication: Thiaheterohelicenes. 3. Donor Properties of a Series of Benzene-Capped Thiaheterohelicenes. Structure of a Tetrathianonahelicene and its TCNQ Salt
• Authors of publication: Larsen, Jan; Dolbecq, Anne; Bechgaard, Klaus
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1996
• Journal volume: 50
• Pages of publication: 83 - 89
• a: 20.049 ± 0.005 Å
• b: 15.258 ± 0.003 Å
• c: 10.96 ± 0.001 Å
• α: 90°
• β: 103.78 ± 0.02°
• γ: 90°
• Cell volume: 3256.2 ± 1.1 ų
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No