Information card for entry 7151750

Structure parameters

• Formula: C11 H4 F3 N S
• Calculated formula: C11 H4 F3 N S
• SMILES: s1c2c(F)c(F)nc(F)c2c2ccccc12
• 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: 7.223 ± 0.0008 Å
• b: 7.9584 ± 0.0009 Å
• c: 9.1866 ± 0.001 Å
• α: 100.979 ± 0.002°
• β: 97.143 ± 0.002°
• γ: 113.863 ± 0.002°
• Cell volume: 462.01 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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 all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No