Information card for entry 4001955

Structure parameters

• Common name: 11080
• Formula: C44 H26 F6
• Calculated formula: C44 H26 F6
• SMILES: FC(c1ccc(cc1)c1c2ccccc2c(c2c1c(c1ccccc1)c1c(c2c2ccccc2)cccc1)c1ccc(cc1)C(F)(F)F)(F)F
• Title of publication: Rubrene-Based Single-Crystal Organic Semiconductors: Synthesis, Electronic Structure, and Charge-Transport Properties
• Authors of publication: McGarry, Kathryn A.; Xie, Wei; Sutton, Christopher; Risko, Chad; Wu, Yanfei; Young, Victor G.; Brédas, Jean-Luc; Frisbie, C. Daniel; Douglas, Christopher J.
• Journal of publication: Chemistry of Materials
• Year of publication: 2013
• Journal volume: 25
• Journal issue: 11
• Pages of publication: 2254
• a: 7.1162 ± 0.0005 Å
• b: 31.179 ± 0.002 Å
• c: 14.2075 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3152.3 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No