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Information card for entry 4105942
Preview
Coordinates | 4105942.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C62 H67 B2 F8 N5 Ni O4 P4 |
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Calculated formula | C62 H67 B2 F8 N5 Ni O4 P4 |
SMILES | [Ni]12([P]3(c4ccccc4)CN(c4ccc(OC)cc4)C[P]1(c1ccccc1)CN(c1ccc(OC)cc1)C3)[P]1(c3ccccc3)CN(c3ccc(OC)cc3)C[P]2(c2ccccc2)CN(c2ccc(OC)cc2)C1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC |
Title of publication | [Ni(PPh2NC6H4X2)2]2+ Complexes as Electrocatalysts for H2 Production: Effect of Substituents, Acids, and Water on Catalytic Rates |
Authors of publication | Uriah J. Kilgore; John A. S. Roberts; Douglas H. Pool; Aaron M. Appel; Michael P. Stewart; M. Rakowski DuBois; William G. Dougherty; W. Scott Kassel; R. Morris Bullock; Daniel L. DuBois |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 5861 - 5872 |
a | 22.5412 ± 0.0012 Å |
b | 13.4356 ± 0.0008 Å |
c | 22.365 ± 0.0012 Å |
α | 90° |
β | 118.716 ± 0.003° |
γ | 90° |
Cell volume | 5940.3 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 8 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.2907 |
Residual factor for significantly intense reflections | 0.0828 |
Weighted residual factors for significantly intense reflections | 0.1209 |
Weighted residual factors for all reflections included in the refinement | 0.178 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.897 |
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/4105942.html
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Users of the data should acknowledge the original authors of the
structural data.