Information card for entry 7707789

Structure parameters

• Chemical name: [Ru(H)(Cl)(PhCH2NC)(PNPH)]
• Formula: C24 H45 Cl N2 P2 Ru
• Calculated formula: C24 H45 Cl N2 P2 Ru
• SMILES: [RuH]12([P](CC[NH]2CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(Cl)C#[N]Cc1ccccc1
• Title of publication: Isonitrile ruthenium and iron PNP complexes: synthesis, characterization and catalytic assessment for base-free dehydrogenative coupling of alcohols.
• Authors of publication: Nguyen, Duc Hanh; Merel, Delphine; Merle, Nicolas; Trivelli, Xavier; Capet, Frédéric; Gauvin, Régis M
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 29
• Pages of publication: 10067 - 10081
• a: 8.3282 ± 0.0003 Å
• b: 11.0727 ± 0.0003 Å
• c: 15.3743 ± 0.0005 Å
• α: 95.338 ± 0.002°
• β: 100.577 ± 0.002°
• γ: 101.593 ± 0.002°
• Cell volume: 1352.75 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0288
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No