Information card for entry 4069552

Structure parameters

• Formula: C42 H42 N2 O2 P2 Ru
• Calculated formula: C42 H42 N2 O2 P2 Ru
• SMILES: [Ru]123([P](c4ccccc4)(c4ccccc4)CCCC[P]1(c1ccccc1)c1ccccc1)(OC=O)[n]1c(cccc1C[NH2]2)c1c3cc(cc1)C
• Title of publication: Pincer CNN Ruthenium(II) Complexes with Oxygen-Containing Ligands (O2CR, OAr, OR, OSiR3, O3SCF3): Synthesis, Structure, and Catalytic Activity in Fast Transfer Hydrogenation
• Authors of publication: Baratta, Walter; Ballico, Maurizio; Del Zotto, Alessandro; Herdtweck, Eberhardt; Magnolia, Santo; Peloso, Riccardo; Siega, Katia; Toniutti, Micaela; Zangrando, Ennio; Rigo, Pierluigi
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 15
• Pages of publication: 4421
• a: 11.2659 ± 0.0005 Å
• b: 11.5008 ± 0.0014 Å
• c: 27.682 ± 0.002 Å
• α: 90°
• β: 94.279 ± 0.005°
• γ: 90°
• Cell volume: 3576.7 ± 0.5 ų
• Cell temperature: 153 ± 1 K
• Ambient diffraction temperature: 153 ± 1 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: 0.0701
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No