Information card for entry 4515557

Structure parameters

• Formula: C31 H22 O3 Ru
• Calculated formula: C31 H22 O3 Ru
• SMILES: [RuH]1234([c]5([c]2(c2ccccc2)[c]4([c]1([c]35O)c1ccccc1)c1ccccc1)c1ccccc1)(C#[O])C#[O]
• Title of publication: Revised Mechanisms for Aldehyde Disproportionation and the Related Reactions of the Shvo Catalyst
• Authors of publication: Gusev, Dmitry G.; Spasyuk, Denis M.
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 6851
• a: 15.7952 ± 0.0002 Å
• b: 7.4857 ± 0.0001 Å
• c: 20.8655 ± 0.0003 Å
• α: 90°
• β: 100.47°
• γ: 90°
• Cell volume: 2426.02 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0294
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.65255 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No