Information card for entry 4078819

Structure parameters

• Formula: C44 H37 Cl2 N O P2 Ru
• Calculated formula: C44 H37 Cl2 N O P2 Ru
• SMILES: C1c2ccccc2[N]2=Cc3ccccc3[P](c3ccccc3)(c3ccccc3)[Ru]2(Cl)(Cl)([OH]1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Ruthenium(II) Complexes Bearing a Ligand Derived fromP,N- orP,N,O-Diphenylphosphinobenzoxazine: Synthesis, X-ray Characterization, andcisDiastereoselectivity in Styrene Cyclopropanation
• Authors of publication: Ardizzoia, G. Attilio; Brenna, Stefano; Durini, Sara; Therrien, Bruno
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 15
• Pages of publication: 5427
• a: 11.1458 ± 0.0007 Å
• b: 12.3496 ± 0.0008 Å
• c: 14.1942 ± 0.001 Å
• α: 86.394 ± 0.005°
• β: 75.615 ± 0.005°
• γ: 75.546 ± 0.005°
• Cell volume: 1832.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1419
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No