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Information card for entry 4083052
Preview
Coordinates | 4083052.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H22 Cl N Ru |
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Calculated formula | C21 H22 Cl N Ru |
SMILES | [Ru]123456(Cl)([c]7([cH]1[cH]4[c]3([cH]2[cH]67)C)C(C)C)[n]1c(c2ccccc52)cccc1 |
Title of publication | Ruthenium-Catalyzed Direct C‒H Amidation of Arenes: A Mechanistic Study |
Authors of publication | Zhang, Lu−Lu; Li, Lian-Hua; Wang, Yu-Qi; Yang, Yan-Fang; Liu, Xue-Yuan; Liang, Yong-Min |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 8 |
Pages of publication | 1905 |
a | 15.0631 ± 0.0008 Å |
b | 7.8858 ± 0.0002 Å |
c | 16.5738 ± 0.0011 Å |
α | 90° |
β | 110.939 ± 0.008° |
γ | 90° |
Cell volume | 1838.7 ± 0.19 Å3 |
Cell temperature | 293.12 ± 0.16 K |
Ambient diffraction temperature | 293.12 ± 0.16 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/a 1 |
Hall space group symbol | -P 2yab |
Residual factor for all reflections | 0.0399 |
Residual factor for significantly intense reflections | 0.0303 |
Weighted residual factors for significantly intense reflections | 0.0619 |
Weighted residual factors for all reflections included in the refinement | 0.068 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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