Information card for entry 7244383

Structure parameters

• Formula: C46 H39 N O P2 Ru
• Calculated formula: C46 H39 N O P2 Ru
• SMILES: [RuH]12([P](c3ccccc3)(Cc3c4N2c2c(cccc2Cc4ccc3)C[P]1(c1ccccc1)c1ccccc1)c1ccccc1)C#[O].c1ccccc1
• Title of publication: Dehydrogenative ester synthesis from enol ethers and water with a ruthenium complex catalyzing two reactions in synergy
• Authors of publication: Kar, Sayan; Luo, Jie; Rauch, Michael; Diskin-Posner, Yael; Ben-David, Yehoshoa; Milstein, David
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 4
• Pages of publication: 1481 - 1487
• a: 12.7847 ± 0.0002 Å
• b: 19.6339 ± 0.0003 Å
• c: 14.688 ± 0.0002 Å
• α: 90°
• β: 91.112 ± 0.001°
• γ: 90°
• Cell volume: 3686.19 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0414
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No