Information card for entry 1504777

Structure parameters

• Common name: TD3T
• Formula: C12 H4 O2 S5
• Calculated formula: C12 H4 O2 S5
• SMILES: S1(=O)(=O)c2c3sc4ccsc4c3sc2c2sccc12
• Title of publication: Electronic modulation of fused oligothiophenes by chemical oxidation.
• Authors of publication: Suzuki, Yoshitake; Okamoto, Toshihiro; Wakamiya, Atsushi; Yamaguchi, Shigehiro
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 16
• Pages of publication: 3393 - 3396
• a: 7.2532 ± 0.0018 Å
• b: 7.703 ± 0.002 Å
• c: 10.868 ± 0.003 Å
• α: 89.95 ± 0.006°
• β: 85.439 ± 0.006°
• γ: 84.83 ± 0.006°
• Cell volume: 602.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No