Information card for entry 1574356

Structure parameters

• Formula: C56 H50 N6 O P2 Ru
• Calculated formula: C56 H50 N6 O P2 Ru
• SMILES: [RuH]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3c(n4ncnc24)cccc3N(c2ccc(cc2)C)c2[n]1cccc2.OC
• Title of publication: Substrate-assisted product release in hydrogenation of LOHCs facilitated by hemilabile pyridine in Ru(ii)–NNC pincer complexes and enhanced activity of proton-responsive protic-NHC ligands
• Authors of publication: Nath, Shambhu; Singh, Amrendra K.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2025
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 2999 - 3008
• a: 13.4509 ± 0.0003 Å
• b: 14.0264 ± 0.0003 Å
• c: 14.305 ± 0.0002 Å
• α: 102.178 ± 0.002°
• β: 107.581 ± 0.002°
• γ: 95.342 ± 0.002°
• Cell volume: 2479.06 ± 0.09 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 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: 0.0431
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No