Information card for entry 1573308

Structure parameters

• Formula: C39 H55 Cl N2 O2 P2 Ru
• Calculated formula: C39 H55 Cl N2 O2 P2 Ru
• SMILES: [Ru]123(Cl)([P](c4c5C=3c3c(C(c5cc(N(C)C)c4)(C)C)cc(N(C)C)cc3[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)[O]=C(O2)c1ccccc1
• Title of publication: Rapid and selective formic acid dehydrogenation catalysis by molecular ruthenium hydrides supported by rigid PCcarbeneP pincer ligands
• Authors of publication: Donnelly, Laurie J.; Gelfand, Benjamin S.; Piers, Warren E.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2025
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 100 - 106
• a: 10.6687 ± 0.0007 Å
• b: 15.5241 ± 0.001 Å
• c: 22.9366 ± 0.0015 Å
• α: 90°
• β: 92.854 ± 0.001°
• γ: 90°
• Cell volume: 3794.1 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No