Information card for entry 8000076

Structure parameters

• Formula: C24 H12 N2 S2
• Calculated formula: C24 H12 N2 S2
• SMILES: s1c(cc2C(c3c(c12)sc(c3)c1ccccc1)=C(C#N)C#N)c1ccccc1
• 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: 14.8678 ± 0.0004 Å
• b: 7.5297 ± 0.0001 Å
• c: 16.9934 ± 0.0005 Å
• α: 90°
• β: 95.7169 ± 0.0012°
• γ: 90°
• Cell volume: 1892.95 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No