Information card for entry 7041262

Structure parameters

• Chemical name: RuCl(py)3(Ph2PC6H4NCHCH(CH3)2)
• Formula: C41 H44 Cl N4 O P Ru
• Calculated formula: C41 H44 Cl N4 O P Ru
• SMILES: [Ru]1(Cl)([P](c2c(N1C=C(C)C)cccc2)(c1ccccc1)c1ccccc1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1.O1CCCC1
• Title of publication: Phosphine-imine and -enamido ligands for acceptorless dehydrogenation catalysis.
• Authors of publication: Stubbs, J. M.; Firth, K. F.; Bridge, B. J.; Berger, K. J.; Hazlehurst, R. J.; Boyle, P. D.; Blacquiere, J. M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 3
• Pages of publication: 647 - 650
• a: 9.445 ± 0.004 Å
• b: 25.327 ± 0.009 Å
• c: 16.19 ± 0.006 Å
• α: 90°
• β: 106.706 ± 0.019°
• γ: 90°
• Cell volume: 3709 ± 2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No