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Information card for entry 1551252
Preview
Coordinates | 1551252.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (4-Bromo-8-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)difluoro-λ3-iodane |
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Formula | C10 H9 Br F3 I |
Calculated formula | C10 H9 Br F3 I |
SMILES | c1(ccc(c2c1C(CCC2)F)Br)[I](F)F |
Title of publication | Substituent-controlled, Mild Oxidative Fluorination of Iodoarenes: Synthesis and Structural Study of Aryl I(III)- and I(V)-Fluorides |
Authors of publication | Häfliger, Joel; Pitts, Cody Ross; Bornemann, Dustin; Käser, Roland; Santschi, Nico; Charpentier, Julie; Otth, Elisabeth; Trapp, Nils; Verel, René; Lüthi, Hans Peter; Togni, Antonio |
Journal of publication | Chemical Science |
Year of publication | 2019 |
a | 23.483 ± 0.002 Å |
b | 8.4119 ± 0.0003 Å |
c | 15.9818 ± 0.0015 Å |
α | 90° |
β | 134.61 ± 0.017° |
γ | 90° |
Cell volume | 2247.5 ± 0.7 Å3 |
Cell temperature | 100 ± 0.1 K |
Ambient diffraction temperature | 100 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0322 |
Residual factor for significantly intense reflections | 0.031 |
Weighted residual factors for significantly intense reflections | 0.0841 |
Weighted residual factors for all reflections included in the refinement | 0.0848 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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