Information card for entry 4515556

Structure parameters

• Formula: C62 H42 O6 Ru2
• Calculated formula: C62 H42 O6 Ru2
• SMILES: [c]12([c]3([c]4([c]5([c]1(c1ccccc1)[Ru]2345(C#[O])(C#[O])[H][Ru]1234([C]5(=O)[C]1(=[C]2([C]3(=[C]45c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(C#[O])C#[O])c1ccccc1)c1ccccc1)c1ccccc1)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: 12.7987 ± 0.0002 Å
• b: 15.0974 ± 0.0002 Å
• c: 25.8586 ± 0.0004 Å
• α: 104.39°
• β: 95.12°
• γ: 100°
• Cell volume: 4720.16 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.6888 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No