Information card for entry 4078820

Structure parameters

• Formula: C46 H41 Cl6 N O P2 Ru
• Calculated formula: C46 H41 Cl6 N O P2 Ru
• SMILES: C1c2ccccc2[NH]2C(c3ccccc3[P](c3ccccc3)(c3ccccc3)[Ru]2(Cl)(Cl)[P](c2ccccc2)(c2ccccc2)c2ccccc2)O1.C(Cl)Cl.C(Cl)Cl
• 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: 11.9642 ± 0.0008 Å
• b: 9.9035 ± 0.0006 Å
• c: 37.701 ± 0.003 Å
• α: 90°
• β: 102.818 ± 0.006°
• γ: 90°
• Cell volume: 4355.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2826
• Residual factor for significantly intense reflections: 0.1244
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No