Information card for entry 4078821

Structure parameters

• Formula: C34 H34 Cl2 N O5 P Ru
• Calculated formula: C34 H34 Cl2 N O5 P Ru
• SMILES: c12ccccc1COC1c3ccccc3[P](c3ccccc3)(c3ccccc3)[Ru]34([CH](C(=O)OCC)=[CH]3C(=[O]4)OCC)(Cl)(Cl)[NH]21
• 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: 10.1641 ± 0.0006 Å
• b: 10.2585 ± 0.0006 Å
• c: 16.5236 ± 0.001 Å
• α: 74.473 ± 0.005°
• β: 78.171 ± 0.005°
• γ: 71.912 ± 0.004°
• Cell volume: 1563.94 ± 0.17 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: 0.1192
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No