Information card for entry 4127684

Structure parameters

• Formula: C28 H51 N3 O3 P2 Ru
• Calculated formula: C28 H51 N3 O3 P2 Ru
• SMILES: [RuH]123([P](Cc4[n]2c(ccc4)C([P]1(C(C)(C)C)C(C)(C)C)C(=O)N3C)(C(C)(C)C)C(C)(C)C)C#[O].O=CNC
• Title of publication: Formamides as Isocyanate Surrogates: A Mechanistically Driven Approach to the Development of Atom-Efficient, Selective Catalytic Syntheses of Ureas, Carbamates, and Heterocycles.
• Authors of publication: Bruffaerts, Jeffrey; von Wolff, Niklas; Diskin-Posner, Yael; Ben-David, Yehoshoa; Milstein, David
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 41
• Pages of publication: 16486 - 16493
• a: 12.8308 ± 0.0004 Å
• b: 15.2238 ± 0.0005 Å
• c: 16.2881 ± 0.0006 Å
• α: 90°
• β: 99.554 ± 0.003°
• γ: 90°
• Cell volume: 3137.48 ± 0.19 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: 0.0337
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No