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Information card for entry 4514106
Preview
Coordinates | 4514106.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C29 H20 F3 N5 O6 Ru S |
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Calculated formula | C29 H20 F3 N5 O6 Ru S |
SMILES | [Ru]1234([n]5ccccc5c5[n]1c(ccc5)c1[n]2cccc1)[n]1c(C(=O)O4)ccc2c1c1[n]3cccc1cc2.S(=O)(=O)([O-])C(F)(F)F.O |
Title of publication | Evidence for Oxidative Decay of a Ru-Bound Ligand during Catalyzed Water Oxidation |
Authors of publication | Kagalwala, Husain N.; Tong, Lianpeng; Zong, Ruifa; Kohler, Lars; Ahlquist, Mårten S. G.; Fan, Ting; Gagnon, Kevin J.; Thummel, Randolph P. |
Journal of publication | ACS Catalysis |
Year of publication | 2017 |
Journal volume | 7 |
Journal issue | 4 |
Pages of publication | 2607 |
a | 8.4166 ± 0.0003 Å |
b | 11.03 ± 0.0004 Å |
c | 16.025 ± 0.0006 Å |
α | 84.085 ± 0.002° |
β | 76.9 ± 0.002° |
γ | 69.246 ± 0.002° |
Cell volume | 1354.52 ± 0.09 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0472 |
Residual factor for significantly intense reflections | 0.0342 |
Weighted residual factors for significantly intense reflections | 0.07 |
Weighted residual factors for all reflections included in the refinement | 0.0746 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
Diffraction radiation wavelength | 0.7749 Å |
Diffraction radiation type | synchrotron |
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/4514106.html
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Users of the data should acknowledge the original authors of the
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