Information card for entry 4128695

Structure parameters

• Formula: C25 H42 Cl N O2 P2 Ru
• Calculated formula: C25 H42 Cl N O2 P2 Ru
• SMILES: [Ru]12(Cl)([P](Cc3c2c(cnc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C#[O])C#[O]
• Title of publication: Pyridine-Based PCP-Ruthenium Complexes: Unusual Structures and Metal-Ligand Cooperation.
• Authors of publication: Tang, Shan; von Wolff, Niklas; Diskin-Posner, Yael; Leitus, Gregory; Ben-David, Yehoshoa; Milstein, David
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 18
• Pages of publication: 7554 - 7561
• a: 14.9454 ± 0.0005 Å
• b: 13.329 ± 0.0005 Å
• c: 15.2365 ± 0.0005 Å
• α: 90°
• β: 114.46 ± 0.001°
• γ: 90°
• Cell volume: 2762.81 ± 0.17 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 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: 0.044
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No