Information card for entry 1507486

Structure parameters

• Formula: C30 H30 O4 S6
• Calculated formula: C30 H30 O4 S6
• SMILES: s1c(c2sc3c(c2)C2(OCCO2)c2c3sc(SCCCC)c2)cc2c1c1sc(SCCCC)cc1C12OCCO1
• Title of publication: Cyclopentadithiophene (CPDT) dimer dication: bipolaron model for quaterthiophenes.
• Authors of publication: Kozaki, M.; Yonezawa, Y.; Okada, K.
• Journal of publication: Organic letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 25
• Pages of publication: 4535 - 4538
• a: 23.493 ± 0.002 Å
• b: 5.3111 ± 0.0005 Å
• c: 26.185 ± 0.002 Å
• α: 90°
• β: 115.918 ± 0.002°
• γ: 90°
• Cell volume: 2938.6 ± 0.4 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.645
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No