Information card for entry 4036215

Structure parameters

• Formula: C40 H26 F4
• Calculated formula: C40 H26 F4
• SMILES: FC1(F)C(F)(F)c2cc(c(C(=C(c3cc(c1cc3)c1ccccc1)c1ccccc1)c1ccccc1)cc2)c1ccccc1
• Title of publication: The Unexpected Formation of 9,9,10,10-Tetrafluoro-1,2,4,12-tetraphenyl[2.2]paracyclophan-1-ene.
• Authors of publication: Roche, Alex J.; Abboud, Khalil A.; Dolbier, Jr, William R
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 10
• Pages of publication: 5355 - 5358
• a: 10.0827 ± 0.0005 Å
• b: 15.8074 ± 0.0008 Å
• c: 19.5993 ± 0.001 Å
• α: 101.459 ± 0.001°
• β: 93.232 ± 0.001°
• γ: 105.545 ± 0.001°
• Cell volume: 2929.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0742
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No