Information card for entry 4069891

Structure parameters

• Formula: C33 H28 O4 P2
• Calculated formula: C33 H28 O4 P2
• SMILES: P(=O)(c1cccc(OC)c1C#CP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O
• Title of publication: Synthesis of Biaryl Diphosphines via a Stepwise Regioselective Double Diels−Alder Cycloaddition−Elimination Sequence: Efficient Ligands for the Palladium-Catalyzed Amination of Aromatic Bromides
• Authors of publication: Doherty, Simon; Smyth, Catherine H.; Harrington, Ross W.; Clegg, William
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 17
• Pages of publication: 5273
• a: 9.7015 ± 0.0009 Å
• b: 12.129 ± 0.0007 Å
• c: 12.8851 ± 0.0007 Å
• α: 102.24 ± 0.005°
• β: 108.633 ± 0.007°
• γ: 98.63 ± 0.006°
• Cell volume: 1364.67 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No