Information card for entry 7204181

Structure parameters

• Formula: C38 H22 N8 O2 S4
• Calculated formula: C38 H22 N8 O2 S4
• SMILES: c12SSc3c1c1c(SSc1c1ccccc21)c1c3cccc1.C(#N)C(C(=C(C#N)C#N)OCCC)=C=[N-].C(#N)C(=C=[N-])C(=C(C#N)C#N)OCCC
• Title of publication: Structural aspects of a series of cation radical salts of tetrathiotetracene (TTT) with 2-alkoxy-1,1,3,3-tetracyanoallyl anions (RO-TCA‒; R = Me, Et, Prn, Bun)
• Authors of publication: Sekizaki, Shuichi; Tada, Chiyoko; Yamochi, Hideki; Saito, Gunzi
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2001
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 2293
• a: 7.915 ± 0.002 Å
• b: 8.923 ± 0.004 Å
• c: 14.943 ± 0.004 Å
• α: 108.34 ± 0.02°
• β: 90.04 ± 0.02°
• γ: 117.84 ± 0.02°
• Cell volume: 872 ± 0.6 ų
• Cell temperature: 298 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.052
• Goodness-of-fit parameter for significantly intense reflections: 0.822
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoK-alpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No