Information card for entry 7204178

Structure parameters

• Formula: C29 H17 N4 O S4
• Calculated formula: C29 H17 N4 O S4
• SMILES: S1Sc2c3c1c1c(c4SSc(c5c2cccc5)c34)cccc1.O(C(=C(C#N)C#N)[C-](C#N)C#N)CCCC
• 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: 20.971 ± 0.007 Å
• b: 21.949 ± 0.008 Å
• c: 14.078 ± 0.005 Å
• α: 90 ± 0°
• β: 128.7 ± 0.02°
• γ: 90 ± 0°
• Cell volume: 5057 ± 3 ų
• Cell temperature: 298 K
• Number of distinct elements: 5
• 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: 0.048
• Weighted residual factors for significantly intense reflections: 0.047
• Goodness-of-fit parameter for significantly intense reflections: 2.742
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoK-alpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No