Information card for entry 4073980

Structure parameters

• Formula: C51 H55 N3 O2 P2 Ru
• 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 ų
• 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