Information card for entry 4035152

Structure parameters

• Formula: C25.5 H19 F4 O0.5
• Calculated formula: C25.5 H19 F4 O0.5
• SMILES: Fc1cc2CC3=C(Cc2cc1F)C1C=CC3C2=C1Cc1c(C2)cc(F)c(F)c1.CC(=O)C
• Title of publication: Bridging the Gap between Pentacene and Perfluoropentacene: Synthesis and Characterization of 2,3,9,10-Tetrafluoropentacene in the Neutral, Cationic, and Dicationic States.
• Authors of publication: Shen, Bin; Geiger, Thomas; Einholz, Ralf; Reicherter, Florian; Schundelmeier, Simon; Maichle-Mössmer, Cäcilia; Speiser, Bernd; Bettinger, Holger F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 6
• Pages of publication: 3149 - 3158
• a: 12.2856 ± 0.0004 Å
• b: 23.0002 ± 0.0006 Å
• c: 13.9552 ± 0.0004 Å
• α: 90°
• β: 101.088 ± 0.002°
• γ: 90°
• Cell volume: 3869.7 ± 0.2 ų
• Cell temperature: 111 ± 2 K
• Ambient diffraction temperature: 111 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No