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Information card for entry 1553603
Preview
Coordinates | 1553603.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C71 H46 B F24 Ir N O P |
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Calculated formula | C71 H46 B F24 Ir N O P |
SMILES | [B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.c1(ccccc1)[P]1(c2ccccc2)c2ccccc2c2ccccc2[C@H]2COC(C(C)(C)C)=[N]2[Ir]2341[CH]1=[CH]3C=C[CH]4=[CH]2C=C1 |
Title of publication | Iridium catalysts with modular axial-unfixed biphenyl phosphine‒oxazoline ligands: asymmetric hydrogenation of α,β-unsaturated carboxylic acids |
Authors of publication | Wang, Qian; Zhang, Zongpeng; Chen, Caiyou; Yang, Hailong; Han, Zhengyu; Dong, Xiu-Qin; Zhang, Xumu |
Journal of publication | Organic Chemistry Frontiers |
Year of publication | 2017 |
Journal volume | 4 |
Journal issue | 4 |
Pages of publication | 627 |
a | 12.2302 ± 0.0009 Å |
b | 15.3106 ± 0.0011 Å |
c | 36.571 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 6848 ± 0.9 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 8 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0652 |
Residual factor for significantly intense reflections | 0.045 |
Weighted residual factors for significantly intense reflections | 0.1009 |
Weighted residual factors for all reflections included in the refinement | 0.1099 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
Diffraction radiation wavelength | 0.71073 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/1553603.html
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Users of the data should acknowledge the original authors of the
structural data.