Information card for entry 4065592

Structure parameters

• Formula: C41 H40 O4 Ru
• Calculated formula: C36 H28 O4 Ru
• SMILES: [Ru]1234([c]5([c]4([c]3([c]2([c]15c1ccccc1)c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1)O)(C#[O])(C#[O])/C=C/C=O
• Title of publication: Formation of β-Ruthenium-Substituted Enones from Propargyl Alcohols†
• Authors of publication: Casey, Charles P.; Jiao, Xiangdong; Guzei, Ilia. A.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 4829
• a: 14.3325 ± 0.0014 Å
• b: 13.4732 ± 0.0014 Å
• c: 18.2546 ± 0.0019 Å
• α: 90°
• β: 101.331 ± 0.003°
• γ: 90°
• Cell volume: 3456.3 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0439
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No