Information card for entry 4073981

Structure parameters

• Formula: C40 H43 B N2 P2 Ru
• Calculated formula: C40 H43 B N2 P2 Ru
• SMILES: [RuH]123[P](c4ccccc4C[NH]2CC[NH]3Cc2ccccc2[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[BH4-]
• 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: 10.163 ± 0.002 Å
• b: 15.129 ± 0.003 Å
• c: 24.273 ± 0.005 Å
• α: 99.54 ± 0.03°
• β: 98.42 ± 0.03°
• γ: 104.56 ± 0.03°
• Cell volume: 3492.5 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1808
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No