Information card for entry 7204176

Structure parameters

• Formula: C25 H11 N4 O S4
• Calculated formula: C26 H11 N4 O S4
• SMILES: S1c2c3c(S1)c1ccccc1c1SSc(c31)c1ccccc21.O(C([C-](C#N)C#N)=C(C#N)C#N)C
• 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: 12.351 ± 0.002 Å
• b: 23.632 ± 0.004 Å
• c: 7.603 ± 0.001 Å
• α: 90 ± 0°
• β: 101.47 ± 0.01°
• γ: 90 ± 0°
• Cell volume: 2174.8 ± 0.6 ų
• Cell temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.046
• Goodness-of-fit parameter for significantly intense reflections: 2.303
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoK-alpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No