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Information card for entry 4129041
Preview
Coordinates | 4129041.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H40 Br N2 Ni |
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Calculated formula | C24 H40 Br N2 Ni |
SMILES | Br[Ni]1[N]([C@H]2[C@H](C)[C@H]3C[C@@H](C2)C3(C)C)=C(C(=[N]1[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)C)C |
Title of publication | Ni(I)-X Complexes Bearing a Bulky α-Diimine Ligand: Synthesis, Structure, and Superior Catalytic Performance in the Hydrogen Isotope Exchange in Pharmaceuticals. |
Authors of publication | Zarate, Cayetana; Yang, Haifeng; Bezdek, Máté J; Hesk, David; Chirik, Paul J. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2019 |
Journal volume | 141 |
Journal issue | 12 |
Pages of publication | 5034 - 5044 |
a | 6.8458 ± 0.0003 Å |
b | 11.2304 ± 0.0004 Å |
c | 16.4338 ± 0.0006 Å |
α | 90° |
β | 99.126 ± 0.002° |
γ | 90° |
Cell volume | 1247.46 ± 0.08 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0377 |
Residual factor for significantly intense reflections | 0.0353 |
Weighted residual factors for significantly intense reflections | 0.08 |
Weighted residual factors for all reflections included in the refinement | 0.0818 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/4129041.html
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