Information card for entry 7112320

Structure parameters

• Formula: C19 H10 Br2 F6 O2
• Calculated formula: C19 H10 Br2 F6 O2
• SMILES: Brc1ccc(OC2=CC(F)(F)C(F)(F)C=C(Oc3ccc(Br)cc3)C2(F)F)cc1
• Title of publication: Fluorinated 5- and 7-membered carbacycle motifs by reaction of difluorocarbene with acetylene ethers.
• Authors of publication: Chia, Poh Wai; Bello, Davide; Slawin, Alexandra M. Z.; O'Hagan, David
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 22
• Pages of publication: 2189 - 2191
• a: 5.512 ± 0.002 Å
• b: 13.104 ± 0.007 Å
• c: 14.668 ± 0.008 Å
• α: 115.201 ± 0.01°
• β: 90.957 ± 0.01°
• γ: 98.891 ± 0.009°
• Cell volume: 943.1 ± 0.8 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108926
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No