Information card for entry 4082146

Structure parameters

• Formula: C53 H44 O3 P2 Ru
• Calculated formula: C53 H44 O3 P2 Ru
• SMILES: C1(C)=[O][Ru](C#[O])(C=C(c2ccccc2)c2ccccc2)(O1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Mapping the Elimination of Water from Hydroxyvinylidene Complexes of Ruthenium(II): Access to Allenylidene and Vinylvinylidene Complexes in a Stepwise Fashion
• Authors of publication: Smith, Elizabeth J.; Johnson, David G.; Thatcher, Robert J.; Whitwood, Adrian C.; Lynam, Jason M.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 24
• Pages of publication: 7407
• a: 9.5638 ± 0.0005 Å
• b: 11.9179 ± 0.0007 Å
• c: 18.5356 ± 0.001 Å
• α: 79.011 ± 0.005°
• β: 88.831 ± 0.004°
• γ: 86.219 ± 0.004°
• Cell volume: 2069.4 ± 0.2 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No