Information card for entry 4065591

Structure parameters

• Formula: C38 H32 O4 Ru
• Calculated formula: C38 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)CC
• 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: 12.3887 ± 0.0015 Å
• b: 7.5387 ± 0.0009 Å
• c: 33.963 ± 0.004 Å
• α: 90°
• β: 93.802 ± 0.002°
• γ: 90°
• Cell volume: 3165 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No