Information card for entry 1506649

Structure parameters

• Formula: C40 H54 N2 O4 S4
• Calculated formula: C40 H54 N2 O4 S4
• SMILES: S1C(C2=C(C1=C1SC(=C3SC=CS3)C3=C1CC(C3)(COCCCC)COCCCC)CC(C2)(COCCCC)COCCCC)=C(C#N)C#N
• Title of publication: Synthesis and spectral properties of a highly soluble push-pull type of quinoidal thiophenes.
• Authors of publication: Takahashi, Toshiaki; Takimiya, Kazuo; Otsubo, Tetsuo; Aso, Yoshio
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 20
• Pages of publication: 4313 - 4316
• a: 12.77 ± 0.01 Å
• b: 17.9 ± 0.02 Å
• c: 9.388 ± 0.005 Å
• α: 97.01 ± 0.06°
• β: 98.04 ± 0.05°
• γ: 98.57 ± 0.07°
• Cell volume: 2079 ± 3 ų
• Cell temperature: 298.1 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: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.281
• Goodness-of-fit parameter for all reflections included in the refinement: 0.817
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No