Information card for entry 4080833

Structure parameters

• Formula: C56 H64 B Fe O4 P
• Calculated formula: C56 H64 B Fe O4 P
• SMILES: c1(cc2c(c(c1)Cc1cccc(c1OCCC)Cc1cccc(c1OCCC)Cc1cccc(c1OCCC)C2)OCCC)[P@](c1ccccc1)([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[BH3]
• 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: 9.5379 ± 0.0004 Å
• b: 14.2348 ± 0.0005 Å
• c: 18.071 ± 0.0008 Å
• α: 90°
• β: 98.527 ± 0.002°
• γ: 90°
• Cell volume: 2426.38 ± 0.17 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1054
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No