Information card for entry 8000079

Structure parameters

• Formula: C23 H11 F5 O2 S2
• Calculated formula: C23 H11 F5 O2 S2
• SMILES: s1c(cc2c1c1sc(cc1C12OCCO1)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Cyclopentadithiophene-Based Organic Semiconductors: Effect of Fluorinated Substituents on Electrochemical and Charge Transport Properties
• Authors of publication: Reddy, J. Sreedhar; Kale, Tejaswini; Balaji, Ganapathy; Chandrasekaran, A.; Thayumanavan, S.
• Journal of publication: The Journal of Physical Chemistry Letters
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 648
• a: 8.3262 ± 0.0003 Å
• b: 9.9514 ± 0.0004 Å
• c: 12.7866 ± 0.0005 Å
• α: 112.274 ± 0.002°
• β: 99.195 ± 0.002°
• γ: 91.288 ± 0.003°
• Cell volume: 963.8 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No