Information card for entry 4067995

Structure parameters

• Formula: C33 H45 Br O P2 Pd
• Calculated formula: C33 H45 Br O P2 Pd
• SMILES: Br[Pd]1(c2ccccc2)[P](c2c3c(ccc2)C(c2cccc(c2O3)[P]1(C(C)C)C(C)C)(C)C)(C(C)C)C(C)C
• 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: 10.8847 ± 0.0004 Å
• b: 16.2766 ± 0.0005 Å
• c: 18.3614 ± 0.0006 Å
• α: 90°
• β: 95.684 ± 0.002°
• γ: 90°
• Cell volume: 3237.02 ± 0.19 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No