Information card for entry 4069022

Structure parameters

• Chemical name: trans-(Z)-styrylbromobis(methyldiphenylphosphine)palladium
• Formula: C34 H33 Br P2 Pd
• Calculated formula: C34 H33 Br P2 Pd
• SMILES: [Pd](\C=C/c1ccccc1)(Br)([P](C)(c1ccccc1)c1ccccc1)[P](C)(c1ccccc1)c1ccccc1
• Title of publication: Mechanism of C−P Reductive Elimination fromtrans-[Pd(CHCHPh)Br(PMePh2)2]
• Authors of publication: Wakioka, Masayuki; Nakajima, Yumiko; Ozawa, Fumiyuki
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 8
• Pages of publication: 2527
• a: 19.196 ± 0.006 Å
• b: 16.509 ± 0.005 Å
• c: 20.194 ± 0.007 Å
• α: 90°
• β: 111.543 ± 0.004°
• γ: 90°
• Cell volume: 5953 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0732
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No