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Information card for entry 4119855
Preview
Coordinates | 4119855.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C10 H15 F3 O5 S |
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Calculated formula | C10 H15 F3 O5 S |
SMILES | [O+]12[C]3(O)CC[C@@H]1CC[C@@H]2CC3.S(=O)(=O)([O-])C(F)(F)F |
Title of publication | Extreme Oxatriquinanes: Structural Characterization of α-Oxyoxonium Species with Extraordinarily Long Carbon-Oxygen Bonds |
Authors of publication | Gorkem Gunbas; William L. Sheppard; James C. Fettinger; Marilyn M. Olmstead; Mark Mascal |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2013 |
Journal volume | 135 |
Pages of publication | 8173 - 8176 |
a | 8.9055 ± 0.0012 Å |
b | 9.8677 ± 0.0011 Å |
c | 14.8112 ± 0.0017 Å |
α | 90° |
β | 107.445 ± 0.004° |
γ | 90° |
Cell volume | 1241.7 ± 0.3 Å3 |
Cell temperature | 90 ± 2 K |
Ambient diffraction temperature | 90 ± 2 K |
Number of distinct elements | 5 |
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 | 0.036 |
Residual factor for significantly intense reflections | 0.0356 |
Weighted residual factors for significantly intense reflections | 0.0906 |
Weighted residual factors for all reflections included in the refinement | 0.0911 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4119855.html
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Users of the data should acknowledge the original authors of the
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