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Information card for entry 7101289
Preview
Coordinates | 7101289.cif |
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Original paper (by DOI) | HTML |
Common name | Tricarbonyl(2-trifluoromethylsulfonylphenol)chromium(0) tetrahydrofurane solvate |
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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 Å3 |
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 |
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The link is: https://www.crystallography.net/7101289.html
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