Information card for entry 4128769

Structure parameters

• Formula: C27 H50 N2 O3 P2 Ru
• Calculated formula: C27 H50 N2 O3 P2 Ru
• SMILES: [RuH]12([P](Cc3[n]2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(OC(=O)N(C)C)C#[O]
• Title of publication: Thermodynamic Analysis of Metal-Ligand Cooperativity of PNP Ru Complexes: Implications for CO₂ Hydrogenation to Methanol and Catalyst Inhibition.
• Authors of publication: Mathis, Cheryl L.; Geary, Jackson; Ardon, Yotam; Reese, Maxwell S.; Philliber, Mallory A.; VanderLinden, Ryan T.; Saouma, Caroline T.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 36
• Pages of publication: 14317 - 14328
• a: 35.0246 ± 0.0012 Å
• b: 12.2516 ± 0.0004 Å
• c: 16.0092 ± 0.0006 Å
• α: 90°
• β: 107.546 ± 0.001°
• γ: 90°
• Cell volume: 6550.1 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No