Information card for entry 4081752

Structure parameters

• Formula: C53 H73 Cl6 N2 O3 P Ru
• Calculated formula: C53 H73 Cl6 N2 O3 P Ru
• SMILES: [Ru](Cl)(Cl)(=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)([P](OC(C)C)(OC(C)C)OC(C)C)=C1C=C(c2ccccc12)c1ccccc1.C(Cl)Cl.C(Cl)Cl
• Title of publication: Mixed N-Heterocyclic Carbene/Phosphite Ruthenium Complexes: The Effect of a Bulkier NHC.
• Authors of publication: Urbina-Blanco, César A.; Bantreil, Xavier; Wappel, Julia; Schmid, Thibault E.; Slawin, Alexandra M. Z.; Slugovc, Christian; Cazin, Catherine S. J.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 21
• Pages of publication: 6240
• a: 12.038 ± 0.004 Å
• b: 12.615 ± 0.004 Å
• c: 18.648 ± 0.006 Å
• α: 91.12 ± 0.011°
• β: 91.163 ± 0.01°
• γ: 94.297 ± 0.013°
• Cell volume: 2822.7 ± 1.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.1091
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No