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Information card for entry 4129196
Preview
Coordinates | 4129196.cif |
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Original paper (by DOI) | HTML |
Formula | C27 H35 Ir O2 |
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Calculated formula | C27 H35 Ir O2 |
SMILES | [Ir]1234567([C]8(C(=O)O[C]3(=[C]2([CH]1=8)CCC)CCC)c1ccccc1)[c]1([c]7([c]6([c]5([c]41C)C)C)C)C |
Title of publication | Electrochemistry-Enabled Ir-Catalyzed Vinylic C-H Functionalization. |
Authors of publication | Yang, Qi-Liang; Xing, Yi-Kang; Wang, Xiang-Yang; Ma, Hong-Xing; Weng, Xin-Jun; Yang, Xiang; Guo, Hai-Ming; Mei, Tian-Sheng |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2019 |
a | 12.011 ± 0.0006 Å |
b | 15.6494 ± 0.0007 Å |
c | 13.2711 ± 0.0006 Å |
α | 90° |
β | 107.777 ± 0.002° |
γ | 90° |
Cell volume | 2375.39 ± 0.19 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0376 |
Residual factor for significantly intense reflections | 0.0305 |
Weighted residual factors for significantly intense reflections | 0.0666 |
Weighted residual factors for all reflections included in the refinement | 0.0708 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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