Information card for entry 4082915

Structure parameters

• Formula: C22 H48 O4 P2 Ru
• Calculated formula: C22 H48 O4 P2 Ru
• SMILES: C1(C)=[O][Ru]2(OC(C)=[O]2)(O1)([P](C(C)C)(C(C)C)C(C)C)[P](C(C)C)(C(C)C)C(C)C
• 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: 10.81596 ± 0.00013 Å
• b: 17.4581 ± 0.0003 Å
• c: 14.16497 ± 0.00015 Å
• α: 90°
• β: 100.205 ± 0.001°
• γ: 90°
• Cell volume: 2632.4 ± 0.06 ų
• Cell temperature: 109.7 K
• Ambient diffraction temperature: 109.7 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No