Information card for entry 4079911

Structure parameters

• Formula: C39.67 H55.67 Cl4.01 O2 P Ru
• Calculated formula: C39.67 H55.67 Cl4.01 O2 P Ru
• SMILES: C12C=C(c3ccccc3)c3cc(cc(c13)[O](C(C)C)[Ru]=2(Cl)(Cl)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)OC(C)C.C(Cl)(Cl)Cl
• Title of publication: Reactivation of a Ruthenium-Based Olefin Metathesis Catalyst.
• Authors of publication: Tabari, Daniel S.; Tolentino, Daniel R.; Schrodi, Yann
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 1
• Pages of publication: 5 - 8
• a: 11.9844 ± 0.0009 Å
• b: 13.3071 ± 0.0011 Å
• c: 13.543 ± 0.001 Å
• α: 88.736 ± 0.003°
• β: 84.748 ± 0.002°
• γ: 73.004 ± 0.003°
• Cell volume: 2056.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No