Information card for entry 1569681

Structure parameters

• Formula: C39 H38 N2 O2 P2 Ru
• Calculated formula: C39 H38 N2 O2 P2 Ru
• SMILES: [Ru]123([P](c4ccccc4)(c4ccccc4)CCCC[P]1(c1ccccc1)c1ccccc1)([O]=C(O2)C)[n]1n(c2c3cccc2)ccc1
• Title of publication: Cyclometalated C^N diphosphine ruthenium catalysts for Oppenauer-type oxidation/transfer hydrogenation reactions and cytotoxic activity
• Authors of publication: Alessi, Dario; Del Mestre, Pierfrancesco; Aneggi, Eleonora; Ballico, Maurizio; Beltrami, Antonio P.; Busato, Marta; Cesselli, Daniela; Heidecker, Alexandra A.; Zuccaccia, Daniele; Baratta, Walter
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 18
• Pages of publication: 5267 - 5279
• a: 9.845 ± 0.002 Å
• b: 17.644 ± 0.004 Å
• c: 19.132 ± 0.004 Å
• α: 90°
• β: 90.757 ± 0.007°
• γ: 90°
• Cell volume: 3323 ± 1.2 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: 0.0514
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No