Information card for entry 7151748

Structure parameters

• Formula: C11 H5 F4 N O
• Calculated formula: C11 H5 F4 N O
• SMILES: c1(c(F)c(F)nc(F)c1F)c1c(O)cccc1
• Title of publication: Synthesis of fluorinated fused benzofurans and benzothiophenes: Smiles-type rearrangement and cyclisation of perfluoro(het)aryl ethers and sulfides.
• Authors of publication: Ponce González, Julia; Edgar, Mark; Elsegood, Mark R. J.; Weaver, George W.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 2294 - 2305
• a: 13.0912 ± 0.0007 Å
• b: 13.0912 ± 0.0007 Å
• c: 23.1759 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3971.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No