Information card for entry 4069894

Structure parameters

• Formula: C33 H29 O2.5 P2
• Calculated formula: C33 H28 O2.5 P2
• SMILES: P(=O)(/C=C/c1c(P(=O)(c2ccccc2)c2ccccc2)cccc1C)(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: 11.01 ± 0.002 Å
• b: 16.589 ± 0.006 Å
• c: 15.323 ± 0.005 Å
• α: 90°
• β: 101.362 ± 0.016°
• γ: 90°
• Cell volume: 2743.8 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0634
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No