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Information card for entry 4517183
Preview
Coordinates | 4517183.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C34 H38 B2 F8 Mo N3 P S |
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Calculated formula | C34 H38 B2 F8 Mo N3 P S |
SMILES | c12c(cccc1)[P](c1ccccc1)(c1ccccc1)[Mo]1345([c]6([c]1([c]4([c]5([c]36C)C)C)C)C)([N]#CC)([N]#CC)([N]#CC)S2.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
Title of publication | Cooperative Molybdenum-Thiolate Reactivity for Transfer Hydrogenation of Nitriles |
Authors of publication | Hou, Shu-Fen; Chen, Jia-Yi; Xue, Minghui; Jia, Mengjing; Zhai, Xiaofang; Liao, Rong-Zhen; Tung, Chen-Ho; Wang, Wenguang |
Journal of publication | ACS Catalysis |
Year of publication | 2019 |
Pages of publication | 380 |
a | 11.1302 ± 0.0005 Å |
b | 13.2104 ± 0.0005 Å |
c | 13.9442 ± 0.0005 Å |
α | 75.533 ± 0.003° |
β | 73.017 ± 0.004° |
γ | 67.252 ± 0.004° |
Cell volume | 1786.43 ± 0.14 Å3 |
Cell temperature | 172.99 ± 0.1 K |
Ambient diffraction temperature | 173 K |
Number of distinct elements | 8 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0519 |
Residual factor for significantly intense reflections | 0.0438 |
Weighted residual factors for significantly intense reflections | 0.1065 |
Weighted residual factors for all reflections included in the refinement | 0.1135 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
Diffraction radiation wavelength | 0.71 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4517183.html
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Users of the data should acknowledge the original authors of the
structural data.