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Information card for entry 4123851
Preview
| Coordinates | 4123851.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H40 F6 Fe N4 O6 S2 |
|---|---|
| Calculated formula | C52 H40 F6 Fe N4 O6 S2 |
| SMILES | [Fe]123(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[NH](c4c(c5ccccc5cc4c4ccccc4)c4c([NH]3Cc3[n]1cccc3)c(c1ccccc1)cc1c4cccc1)Cc1[n]2cccc1.c1ccccc1 |
| Title of publication | Mechanism of Asymmetric Hydrogenation of Aromatic Ketones Catalyzed by a Combined System of Ru(π-CH2C(CH3)CH2)2(cod) and the Chiral sp(2)N/sp(3)NH Hybrid Linear N4 Ligand Ph-BINAN-H-Py. |
| Authors of publication | Nakatsuka, Hiroshi; Yamamura, Tomoya; Shuto, Yoshihiro; Tanaka, Shinji; Yoshimura, Masahiro; Kitamura, Masato |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 25 |
| Pages of publication | 8138 - 8149 |
| a | 12.291 ± 0.002 Å |
| b | 12.302 ± 0.002 Å |
| c | 15.856 ± 0.003 Å |
| α | 89.987 ± 0.004° |
| β | 89.989 ± 0.004° |
| γ | 81.769 ± 0.004° |
| Cell volume | 2372.8 ± 0.7 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 7 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for all reflections included in the refinement | 0.028 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.749 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| 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. |
4123851.cif |
| 140118 | 2015-07-05 | cif/ Updating files of 4123851, 4123852, 4123853, 4123854, 4123855 Original log message: Adding full bibliography for 4123851--4123855.cif. |
4123851.cif |
| 139425 | 2015-06-20 | cif/ Adding structures of 4123851 via cif-deposit CGI script. |
4123851.cif |
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Users of the data should acknowledge the original authors of the
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