Information card for entry 7204182

Structure parameters

• Formula: C74 H38 N8 O2 S12
• Calculated formula: C74 H38 N8 O2 S12
• SMILES: c12SSc3c2c2c(c4c3cccc4)SSc2c2c1cccc2.c12c3c(SS1)c1ccccc1c1c3c(c3ccccc23)SS1.C(#N)C(=C(OCCC)C(=C=[N-])C#N)C#N.c12c3c(c4ccccc4c4SSc(c34)c3ccccc23)SS1.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: 10.357 ± 0.003 Å
• b: 12.243 ± 0.008 Å
• c: 14.085 ± 0.009 Å
• α: 74.74 ± 0.05°
• β: 69.26 ± 0.04°
• γ: 73.11 ± 0.04°
• Cell volume: 1572.3 ± 1.6 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: 0.048
• Goodness-of-fit parameter for significantly intense reflections: 2.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoK-alpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No