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Information card for entry 1558697
Preview
Coordinates | 1558697.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H35 Cl I0 Ir N O2 |
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Calculated formula | C24 H35 Cl Ir N O2 |
SMILES | CC(C)c1cccc(c1N1C(C)(C)CC(CC)(CC)C1=[Ir](C#[O])(C#[O])Cl)C(C)C |
Title of publication | Efficient methanol carbonylation to methyl acetate catalyzed by a cyclic(alkyl)(amino)carbene iridium complex |
Authors of publication | Zhang, Dejin; Yang, Guoqiang; Zhao, Yue; Shao, Shouyan; Zhu, Guisheng; Liu, Peijun; Liu, Jia; Hu, Xingbang; Zhang, Zhibing |
Journal of publication | Catalysis Science & Technology |
Year of publication | 2020 |
Journal volume | 10 |
Journal issue | 17 |
Pages of publication | 6045 - 6049 |
a | 9.4294 ± 0.0003 Å |
b | 15.2306 ± 0.0004 Å |
c | 16.4958 ± 0.0005 Å |
α | 90° |
β | 94.904 ± 0.001° |
γ | 90° |
Cell volume | 2360.38 ± 0.12 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 7 |
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 | 0.0245 |
Residual factor for significantly intense reflections | 0.0198 |
Weighted residual factors for significantly intense reflections | 0.0469 |
Weighted residual factors for all reflections included in the refinement | 0.049 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.969 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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