Information card for entry 4080834

Structure parameters

• Formula: C53 H62 B O5 P
• Calculated formula: C53 H62 B O5 P
• Title of publication: P-Chirogenic Phosphines Supported by Calix[4]arene: New Insight into Palladium-Catalyzed Asymmetric Allylic Substitution
• Authors of publication: Khiri-Meribout, Naima; Bertrand, Etienne; Bayardon, Jérôme; Eymin, Marie-Joëlle; Rousselin, Yoann; Cattey, Hélène; Fortin, Daniel; Harvey, Pierre D.; Jugé, Sylvain
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 9
• Pages of publication: 2827
• a: 15.5827 ± 0.0004 Å
• b: 15.7535 ± 0.0004 Å
• c: 18.4561 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4530.6 ± 0.2 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1162
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No