Information card for entry 7213283

Structure parameters

• Chemical name: 1,2,3,4,7-pentafluorotricyclo[3.3.1.0^2,7^]non-3-eno-8,8-diol hemihydrate
• Formula: C9 H8 F5 O2.5
• Calculated formula: C9 H8 F5 O2.5
• SMILES: F[C@]12C3(F)C(=C(F)C(C[C@@]3(F)C1(O)O)C2)F.O
• Title of publication: Pyrolysis reactions of nonafluorobiphenyl-4-yl prop-2-enyl ether: a remarkable rearrangement reaction of an intramolecular Diels‒Alder product
• Authors of publication: Batsanov, Andrei S.; Brooke, Gerald M.; Holling, Darren; Kenwright, Alan M.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 11
• Pages of publication: 1731
• a: 25.133 ± 0.007 Å
• b: 6.757 ± 0.002 Å
• c: 11.032 ± 0.004 Å
• α: 90°
• β: 105.44 ± 0.02°
• γ: 90°
• Cell volume: 1805.9 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.045
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No