Information card for entry 4087379

Structure parameters

• Chemical name: [1,2-Bis(diphenylphosphino)ethane]palladium(II)diisobutyl
• Formula: C34 H42 P2 Pd
• Calculated formula: C34 H42 P2 Pd
• SMILES: [Pd]1([P](c2ccccc2)(c2ccccc2)CC[P]1(c1ccccc1)c1ccccc1)(CC(C)C)CC(C)C
• Title of publication: Experimental Gas-Phase andin SilicoInvestigation of β-Methyl Elimination from Cationic Palladium Alkyl Species
• Authors of publication: Zhugralin, Adil R.; Kobylianskii, Ilia J.; Chen, Peter
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 7
• Pages of publication: 1301
• a: 10.2095 ± 0.0003 Å
• b: 10.6323 ± 0.0004 Å
• c: 13.9049 ± 0.0004 Å
• α: 81.098 ± 0.001°
• β: 86.575 ± 0.001°
• γ: 87.785 ± 0.001°
• Cell volume: 1487.88 ± 0.08 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No