Information card for entry 7101289

Structure parameters

• Common name: Tricarbonyl(2-trifluoromethylsulfonylphenol)chromium(0) tetrahydrofurane solvate
• Chemical name: Tricarbonyl(2-trifluoromethylsulfonylphenol)chromium(0) tetrahydrofurane solvate
• Formula: C14 H13 Cr F3 O7 S
• Calculated formula: C14 H13 Cr F3 O7 S
• SMILES: [Cr]12345([c]6([cH]5[cH]4[cH]3[cH]2[c]16S(=O)(=O)C(F)(F)F)O)(C#[O])(C#[O])C#[O].O1CCCC1
• Title of publication: Unanticipated Formation of ortho Sulfone Substituted Phenols by Anionic Thia-Fries Rearrangement of Aryl Triflate Tricarbonylchromium Complexes
• Authors of publication: Zhao, Z.; J.Messinger; U.Schon; R.Wartchow; H.Butenschon
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 28
• a: 6.519 ± 0.003 Å
• b: 17.392 ± 0.007 Å
• c: 16.169 ± 0.008 Å
• α: 90°
• β: 101.43 ± 0.05°
• γ: 90°
• Cell volume: 1796.9 ± 1.4 ų
• Cell temperature: 307 ± 2 K
• Ambient diffraction temperature: 307 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2711
• Residual factor for significantly intense reflections: 0.1099
• Weighted residual factors for significantly intense reflections: 0.1725
• Weighted residual factors for all reflections included in the refinement: 0.1915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No