Information card for entry 4072869

Structure parameters

• Formula: C53 H53 N3 O6 P2 Ru
• Calculated formula: C53 H53 N3 O6 P2 Ru
• SMILES: c1(ccccc1)[P](c1ccccc1)(c1cc2ccccc2c(=O)[nH]1)[Ru]12([O]=C(C)C=C(C)O1)(OC(=CC(C)=[O]2)C)[P](c1ccccc1)(c1ccccc1)c1cccc(n1)NC(=O)C(C)(C)C
• Title of publication: Self-Assembled Bidentate Ligands for Ruthenium-Catalyzed Hydration of Nitriles
• Authors of publication: Šmejkal, Tomáš; Breit, Bernhard
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 9
• Pages of publication: 2461
• a: 12.3933 ± 0.0004 Å
• b: 15.1408 ± 0.0007 Å
• c: 16.126 ± 0.0007 Å
• α: 72.2107 ± 0.0018°
• β: 68.953 ± 0.002°
• γ: 72.576 ± 0.002°
• Cell volume: 2627.06 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0661
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No