Information card for entry 4132431

Structure parameters

• Formula: C21 H27 N2 O2 P Ru
• Calculated formula: C21 H27 N2 O2 P Ru
• SMILES: [RuH]12(P(=Cc3[n]2c(c2[n]1cccc2)ccc3)(C(C)(C)C)C(C)(C)C)(C#[O])C#[O]
• Title of publication: CO Oxidation by N₂O Homogeneously Catalyzed by Ruthenium Hydride Pincer Complexes Indicating a New Mechanism.
• Authors of publication: Zeng, Rong; Feller, Moran; Diskin-Posner, Yael; Shimon, Linda J. W.; Ben-David, Yehoshoa; Milstein, David
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 23
• Pages of publication: 7061 - 7064
• a: 8.8526 ± 0.0005 Å
• b: 8.5443 ± 0.0004 Å
• c: 27.4092 ± 0.0013 Å
• α: 90°
• β: 96.433 ± 0.005°
• γ: 90°
• Cell volume: 2060.16 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0455
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No