Information card for entry 4067861

Structure parameters

• Formula: C31 H35 Cl4 N4 O P Ru
• Calculated formula: C31 H35 Cl4 N4 O P Ru
• SMILES: [Ru]12(Cl)(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[O](CCN3C=2N(CCN2C=1N(C)C=C2)C=C3)C.ClCCl
• Title of publication: Neutral and Cationic Tridentate Bis(N-heterocyclic carbene) Ether Ruthenium Alkylidene Complexes in Metathesis
• Authors of publication: Lund, Clinton L.; Sgro, Michael J.; Stephan, Douglas W.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 2
• Pages of publication: 580
• a: 18.4269 ± 0.0014 Å
• b: 12.7319 ± 0.0009 Å
• c: 14.8172 ± 0.001 Å
• α: 90°
• β: 108.93 ± 0.003°
• γ: 90°
• Cell volume: 3288.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1045
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.1977
• Weighted residual factors for all reflections included in the refinement: 0.2079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No