Information card for entry 7112761

Structure parameters

• Formula: C45 H57 Cl2 N2 O3 P Ru
• Calculated formula: C45 H57 Cl2 N2 O3 P Ru
• SMILES: [Ru](Cl)(Cl)(=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(=C1C=C(c2ccccc12)c1ccccc1)[P](OC(C)C)(OC(C)C)OC(C)C
• Title of publication: Mixed N-heterocyclic carbene/phosphite ruthenium complexes: towards a new generation of olefin metathesis catalysts.
• Authors of publication: Bantreil, Xavier; Schmid, Thibault E.; Randall, Rebecca A. M.; Slawin, Alexandra M. Z.; Cazin, Catherine S. J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 38
• Pages of publication: 7115 - 7117
• a: 19.132 ± 0.002 Å
• b: 9.5576 ± 0.0011 Å
• c: 24.397 ± 0.003 Å
• α: 90°
• β: 104.451 ± 0.003°
• γ: 90°
• Cell volume: 4320 ± 0.9 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.1341
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.19
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No