Information card for entry 1547292

Structure parameters

• Formula: C28 H16 F4
• Calculated formula: C28 H16 F4
• SMILES: Fc1ccc(C(=C=C=C(c2ccc(F)cc2)c2ccc(F)cc2)c2ccc(F)cc2)cc1
• Title of publication: Substituent Effects on Singlet Exciton Fission in Polycrystalline Thin Films of Cyano-Substituted Diaryltetracenes
• Authors of publication: Margulies, Eric A.; Kerisit, Nicolas; Gawel, Przemyslaw; Mauck, Catherine M.; Ma, Lin; Miller, Claire E.; Young, Ryan M.; Trapp, Nils; Wu, Yi-Lin; Diederich, François; Wasielewski, Michael R.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2017
• Journal volume: 121
• Journal issue: 39
• Pages of publication: 21262
• a: 9.6393 ± 0.0009 Å
• b: 9.6969 ± 0.0009 Å
• c: 11.313 ± 0.0011 Å
• α: 78.132 ± 0.002°
• β: 77.374 ± 0.002°
• γ: 78.525 ± 0.002°
• Cell volume: 996.6 ± 0.16 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No