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Information card for entry 1554479
Preview
Coordinates | 1554479.cif |
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Original paper (by DOI) | HTML |
Chemical name | 2-(5-hydroxy-1,3-dimethyl-1H-pyrazol-2-ium-4-yl)- 1,1-bis((trifluoromethyl)sulfonyl)ethan-1-ide |
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Formula | C9 H10 F6 N2 O5 S2 |
Calculated formula | C9 H10 F6 N2 O5 S2 |
Title of publication | Transition metal-free controlled synthesis of bis[(trifluoromethyl)sulfonyl]ethyl-decorated heterocycles |
Authors of publication | Almendros, Pedro; Yanai, Hikaru; Hoshikawa, Shoki; Aragoncillo, Cristina; Lázaro-Milla, Carlos; Toledano-Pinedo, Mireia; Matsumoto, Takashi; Alcaide, Benito |
Journal of publication | Organic Chemistry Frontiers |
Year of publication | 2018 |
Journal volume | 5 |
Journal issue | 21 |
Pages of publication | 3163 |
a | 17.2641 ± 0.001 Å |
b | 14.8304 ± 0.0008 Å |
c | 23.9088 ± 0.0014 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 6121.5 ± 0.6 Å3 |
Cell temperature | 90 K |
Ambient diffraction temperature | 90 K |
Number of distinct elements | 6 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0451 |
Residual factor for significantly intense reflections | 0.0373 |
Weighted residual factors for significantly intense reflections | 0.0889 |
Weighted residual factors for all reflections included in the refinement | 0.0929 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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