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Information card for entry 7713245
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Coordinates | 7713245.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Stang's reagent |
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Formula | C8 H5 F3 I N O3 S |
Calculated formula | C8 H5 F3 I N O3 S |
SMILES | [I+](c1ccccc1)C#N.S(=O)(=O)([O-])C(F)(F)F |
Title of publication | Structural verification and new reactivity for Stang's reagent, [PhI(CN)][OTf]. |
Authors of publication | Bennetts, Jason D.; Barwise, Lachlan; Sharp-Bucknall, Lachlan; White, Keith F.; Hogan, Conor F.; Dutton, Jason L. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2023 |
Journal volume | 52 |
Journal issue | 25 |
Pages of publication | 8536 - 8539 |
a | 5.6343 ± 0.0002 Å |
b | 12.3673 ± 0.0006 Å |
c | 16.8451 ± 0.0009 Å |
α | 90° |
β | 94.386 ± 0.004° |
γ | 90° |
Cell volume | 1170.35 ± 0.09 Å3 |
Cell temperature | 175 ± 2 K |
Ambient diffraction temperature | 175 ± 2 K |
Number of distinct elements | 7 |
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 | 0.0979 |
Residual factor for significantly intense reflections | 0.0658 |
Weighted residual factors for significantly intense reflections | 0.1805 |
Weighted residual factors for all reflections included in the refinement | 0.2369 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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