Information card for entry 4515578

Structure parameters

• Formula: C51 H125 N3 O10 P6 Ru3
• Calculated formula: C51 H125 N3 O10 P6 Ru3
• 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: 15.1793 ± 0.0005 Å
• b: 16.5074 ± 0.0008 Å
• c: 16.664 ± 0.0006 Å
• α: 88.609 ± 0.002°
• β: 71.881 ± 0.002°
• γ: 62.825 ± 0.001°
• Cell volume: 3496 ± 0.2 ų
• Cell temperature: 100.01 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0221
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections included in the refinement: 0.0481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No