Information card for entry 4067596

Structure parameters

• Formula: C27 H25 N2 O P
• Calculated formula: C27 H25 N2 O P
• SMILES: P(c1ccccc1)(c1ccccc1)NC(=O)N(Cc1ccccc1)Cc1ccccc1
• Title of publication: Phosphinoureas: Cooperative Ligands in Rhodium-Catalyzed Hydroformylation? On the Possibility of a Ligand-Assisted Reductive Elimination of the Aldehyde
• Authors of publication: Meeuwissen, Jurjen; Sandee, Albertus J.; de Bruin, Bas; Siegler, Maxime A.; Spek, Anthony L.; Reek, Joost N. H.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 11
• Pages of publication: 2413
• a: 9.3963 ± 0.0004 Å
• b: 12.0852 ± 0.0004 Å
• c: 20.8958 ± 0.0012 Å
• α: 92.021 ± 0.002°
• β: 100.289 ± 0.002°
• γ: 108.447 ± 0.002°
• Cell volume: 2203.99 ± 0.18 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No