Information card for entry 7213479

Structure parameters

• Formula: C28 H21 F O
• Calculated formula: C28 H21 F O
• Title of publication: Chemical consequences of fluorine substitution. Part 1. Experimental and theoretical results on Diels–Alder reactions of α- and β-fluorostyrenes†
• Authors of publication: Ernet, Thomas; Maulitz, Andreas H.; Würthwein, Ernst-Ulrich; Haufe, Günter
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 16
• Pages of publication: 1929
• a: 28.038 ± 0.007 Å
• b: 10.358 ± 0.004 Å
• c: 16.719 ± 0.005 Å
• α: 90°
• β: 122.83 ± 0.02°
• γ: 90°
• Cell volume: 4080 ± 2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1589
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections: 0.1726
• Weighted residual factors for significantly intense reflections: 0.1238
• Goodness-of-fit parameter for all reflections: 0.935
• Goodness-of-fit parameter for significantly intense reflections: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No