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Information card for entry 4073980
Preview
Coordinates | 4073980.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C51 H55 N3 O2 P2 Ru |
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Calculated formula | C51 H53 N3 O2 P2 Ru |
SMILES | [RuH]123([P](c4c(cccc4)C[NH]2C(C)(C([NH]3Cc2c([P]1(c1ccccc1)c1ccccc1)cccc2)(C)C)C)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1.O |
Title of publication | Hydrogenation of Benzonitrile to Benzylamine Catalyzed by Ruthenium Hydride Complexes with P−NH−NH−P Tetradentate Ligands: Evidence for a Hydridic−Protonic Outer Sphere Mechanism |
Authors of publication | Li, Tianshu; Bergner, Ines; Haque, F. Nipa; Zimmer-De Iuliis, Marco; Song, Datong; Morris, Robert H. |
Journal of publication | Organometallics |
Year of publication | 2007 |
Journal volume | 26 |
Journal issue | 24 |
Pages of publication | 5940 |
a | 17.693 ± 0.004 Å |
b | 12.837 ± 0.003 Å |
c | 20.962 ± 0.004 Å |
α | 90° |
β | 112.64 ± 0.03° |
γ | 90° |
Cell volume | 4394.1 ± 1.9 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 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 | 0.1087 |
Residual factor for significantly intense reflections | 0.0557 |
Weighted residual factors for significantly intense reflections | 0.124 |
Weighted residual factors for all reflections included in the refinement | 0.1469 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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