Information card for entry 4082916

Structure parameters

• Formula: C50 H38 F2 O4 P2 Ru
• Calculated formula: C50 H38 F2 O4 P2 Ru
• SMILES: C1(c2ccc(cc2)F)=[O][Ru]2(O=C(c3ccc(cc3)F)O2)(O1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Computational Discovery of Stable Transition-Metal Vinylidene Complexes
• Authors of publication: Pickup, Oliver J. S.; Khazal, Iman; Smith, Elizabeth J.; Whitwood, Adrian C.; Lynam, Jason M.; Bolaky, Keshan; King, Timothy C.; Rawe, Benjamin W.; Fey, Natalie
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 7
• Pages of publication: 1751
• a: 10.9788 ± 0.0007 Å
• b: 12.8555 ± 0.0011 Å
• c: 16.3875 ± 0.001 Å
• α: 81.267 ± 0.006°
• β: 72.065 ± 0.005°
• γ: 67.84 ± 0.007°
• Cell volume: 2036.3 ± 0.3 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.034
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No