Information card for entry 4069021

Structure parameters

• Chemical name: trans-(E)-styrylbromobis(methyldiphenylphosphine)palladium
• Formula: C34 H33 Br P2 Pd
• Calculated formula: C34 H33 Br P2 Pd
• SMILES: [Pd](C=Cc1ccccc1)([P](C)(c1ccccc1)c1ccccc1)([P](C)(c1ccccc1)c1ccccc1)Br
• 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: 7.263 ± 0.003 Å
• b: 10.521 ± 0.004 Å
• c: 20.015 ± 0.008 Å
• α: 85.512 ± 0.012°
• β: 86.222 ± 0.012°
• γ: 79.225 ± 0.011°
• Cell volume: 1495.8 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No