Information card for entry 4065589

Structure parameters

• Formula: C42 H32 O4 Ru
• Calculated formula: C42 H32 O4 Ru
• SMILES: [Ru]1234([c]5([c]1([c]2([c]3([c]45c1ccccc1)c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1)O)(C#[O])(C#[O])/C(=C/C=O)c1ccccc1
• 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: 29.292 ± 0.0011 Å
• b: 13.557 ± 0.0005 Å
• c: 23.2094 ± 0.0009 Å
• α: 90°
• β: 125.489 ± 0.001°
• γ: 90°
• Cell volume: 7504.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No