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Information card for entry 4123855
Preview
| Coordinates | 4123855.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H48 F12 N6 O P2 Ru |
|---|---|
| Calculated formula | C52 H49 F12 N6 O P2 Ru |
| SMILES | c12c([NH]3Cc4[n](cccc4)[Ru]43([N]#CC)([NH](c3c(cc5c(c13)cccc5)c1ccccc1)Cc1[n]4cccc1)[N]#CC)c(cc1c2cccc1)c1ccccc1.C1COCC1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| 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 | 11.0292 ± 0.0014 Å |
| b | 11.0292 ± 0.0014 Å |
| c | 40.254 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4896.6 ± 1.1 Å3 |
| Cell temperature | 93.1 K |
| Number of distinct elements | 7 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for all reflections included in the refinement | 0.0584 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
4123855.cif |
| 140118 | 2015-07-05 | cif/ Updating files of 4123851, 4123852, 4123853, 4123854, 4123855 Original log message: Adding full bibliography for 4123851--4123855.cif. |
4123855.cif |
| 139429 | 2015-06-20 | cif/ Adding structures of 4123855 via cif-deposit CGI script. |
4123855.cif |
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