Information card for entry 7106641

Structure parameters

• Formula: C40 H38 B O3 P Pd
• Calculated formula: C40 H38 B O3 P Pd
• SMILES: [Pd]123([P](c4c(B(c5c(cc(cc5C)C)C)[c]53[c]1(C)cc(C)cc5C)cccc4)(c1ccccc1)c1ccccc1)[CH]1C(=O)OC(=O)[CH]2=1
• Title of publication: ortho-(Dimesitylboryl)phenylphosphines as Biarylphosphine Cousins: the Showcase of Pd-Catalyzed Suzuki-Miyaura Coupling
• Authors of publication: Raluca Malacea; Nathalie Saffon; Montserrat Gomez; Didier Bourissou
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 8163
• a: 8.2541 ± 0.0016 Å
• b: 22.531 ± 0.005 Å
• c: 17.726 ± 0.004 Å
• α: 90°
• β: 90.01 ± 0.011°
• γ: 90°
• Cell volume: 3296.6 ± 1.2 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: 0.0783
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No