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Information card for entry 4124544
Preview
Coordinates | 4124544.cif |
---|---|
Original paper (by DOI) | HTML |
External links | PubChem |
Formula | C56 H42 F3 N5 O4 P2 Ru |
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Calculated formula | C56 H42 F3 N5 O4 P2 Ru |
SMILES | [Ru]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)([P](c4ccccc4)(c4ccccc4)c4ccccc4)Oc4[n]3c(N=c3[n]2c(Nc2[n]1c(O)ccc2)c1ccccc31)ccc4.FC(F)(F)C(=O)[O-] |
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 | 35.8458 ± 0.0007 Å |
b | 35.8458 ± 0.0007 Å |
c | 23.382 ± 0.0016 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 26018.9 ± 1.9 Å3 |
Cell temperature | 85 K |
Ambient diffraction temperature | 85 K |
Number of distinct elements | 7 |
Space group number | 148 |
Hermann-Mauguin space group symbol | R -3 |
Hall space group symbol | -R 3 |
Residual factor for all reflections | 0.0493 |
Residual factor for significantly intense reflections | 0.048 |
Weighted residual factors for significantly intense reflections | 0.1712 |
Weighted residual factors for all reflections included in the refinement | 0.1754 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.84 |
Diffraction radiation wavelength | 1.54187 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
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. |
4124544.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. |
4124544.cif |
159522 | 2015-10-02 | cif/ Adding structures of 4124543, 4124544, 4124545, 4124546, 4124547, 4124548 via cif-deposit CGI script. |
4124544.cif |
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Users of the data should acknowledge the original authors of the
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