Information card for entry 4118235

Structure parameters

• Formula: C38 H54 N O3 P Pd
• Calculated formula: C38 H54 N O3 P Pd
• SMILES: N(=C=O)[Pd]1([P](C(C)(C)C)(C(C)(C)C)c2c(OC)ccc(OC)c2[C]21=C(C=C(C=C2C(C)C)C(C)C)C(C)C)c1ccccc1
• Title of publication: Palladium-Catalyzed Cross-Coupling of Aryl Chlorides and Triflates with Sodium Cyanate: A Practical Synthesis of Unsymmetrical Ureas
• Authors of publication: Ekaterina V. Vinogradova; Brett P. Fors; Stephen L. Buchwald
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11132 - 11135
• a: 11.9269 ± 0.0006 Å
• b: 18.0042 ± 0.001 Å
• c: 17.4685 ± 0.0009 Å
• α: 90°
• β: 107.486 ± 0.001°
• γ: 90°
• Cell volume: 3577.7 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No