Information card for entry 4067996

Structure parameters

• Formula: C46 H57 F3 O P2 Pd
• Calculated formula: C46 H57 F3 O P2 Pd
• SMILES: c12cccc3c1Oc1c(cccc1C3(C)C)[P](C(C)C)(C(C)C)[Pd](c1ccccc1)(C(F)(F)F)[P]2(C(C)C)C(C)C.c1ccccc1.c1ccccc1
• Title of publication: CF3‒Ph Reductive Elimination from [(Xantphos)Pd(CF3)(Ph)]
• Authors of publication: Bakhmutov, Vladimir I.; Bozoglian, Fernando; Gómez, Kerman; González, Gabriel; Grushin, Vladimir V.; Macgregor, Stuart A.; Martin, Eddy; Miloserdov, Fedor M.; Novikov, Maxim A.; Panetier, Julien A.; Romashov, Leonid V.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 4
• Pages of publication: 1315
• a: 12.6374 ± 0.0003 Å
• b: 14.7325 ± 0.0004 Å
• c: 22.2696 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4146.17 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.023
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No