Information card for entry 7204180

Structure parameters

• Formula: C36 H18 N8 O2 S4
• Calculated formula: C36 H18 N8 O2 S4
• SMILES: c12SSc3c1c1c(SSc1c1ccccc21)c1c3cccc1.C(#N)C(C(=C(C#N)C#N)OCC)=C=[N-].C(#N)C(=C=[N-])C(=C(C#N)C#N)OCC
• 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: 7.814 ± 0.001 Å
• b: 8.649 ± 0.002 Å
• c: 14.448 ± 0.002 Å
• α: 105.06 ± 0.01°
• β: 91.61 ± 0.01°
• γ: 116.51 ± 0.01°
• Cell volume: 832 ± 0.3 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: 0.049
• Weighted residual factors for significantly intense reflections: 0.049
• Goodness-of-fit parameter for significantly intense reflections: 0.65
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoK-alpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No