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Information card for entry 4124546
Preview
| Coordinates | 4124546.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H41 N5 O2 P2 Ru |
|---|---|
| Calculated formula | C54 H41 N5 O2 P2 Ru |
| Title of publication | A Proton-Switchable Bifunctional Ruthenium Complex That Catalyzes Nitrile Hydroboration. |
| Authors of publication | Geri, Jacob B.; Szymczak, Nathaniel K. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 40 |
| Pages of publication | 12808 - 12814 |
| a | 10.8909 ± 0.0002 Å |
| b | 20.756 ± 0.0004 Å |
| c | 19.7148 ± 0.0014 Å |
| α | 90° |
| β | 104.748 ± 0.007° |
| γ | 90° |
| Cell volume | 4309.7 ± 0.4 Å3 |
| Cell temperature | 85 K |
| Ambient diffraction temperature | 85 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0312 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.1213 |
| Weighted residual factors for all reflections included in the refinement | 0.1218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.156 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4124546.cif |
| 170077 | 2015-11-06 | cif/ Updating files of 4124543, 4124544, 4124545, 4124546, 4124547, 4124548 Original log message: Adding full bibliography for 4124543--4124548.cif. |
4124546.cif |
| 159522 | 2015-10-02 | cif/ Adding structures of 4124543, 4124544, 4124545, 4124546, 4124547, 4124548 via cif-deposit CGI script. |
4124546.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.