Information card for entry 4515577

Structure parameters

• Formula: C21 H49 N O3 P2 Ru
• Calculated formula: C21 H49 N O3 P2 Ru
• SMILES: [RuH]12([P](C(C)C)(CC[NH]2CC[P]1(C(C)C)C(C)C)C(C)C)(OCC)C#[O].OCC
• Title of publication: Deeper Mechanistic Insight into Ru Pincer-Mediated Acceptorless Dehydrogenative Coupling of Alcohols: Exchanges, Intermediates, and Deactivation Species
• Authors of publication: Nguyen, Duc Hanh; Trivelli, Xavier; Capet, Frédéric; Swesi, Youssef; Favre-Réguillon, Alain; Vanoye, Laurent; Dumeignil, Franck; Gauvin, Régis M.
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 4719
• a: 13.2573 ± 0.0009 Å
• b: 13.3386 ± 0.0008 Å
• c: 15.3535 ± 0.001 Å
• α: 90°
• β: 92.948 ± 0.004°
• γ: 90°
• Cell volume: 2711.4 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.047
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No