Information card for entry 4069810

Structure parameters

• Formula: C39 H40 Cl4 P2 Pd
• Calculated formula: C39 H40 Cl4 P2 Pd
• SMILES: c1cc(ccc1)[P]1(C=C(C)C(=C1)C)[Pd](Cl)(Cl)[P](c1ccccc1)(c1ccccc1)C(C)c1c(cc2c(c1)ccc(c2)C)C.C(Cl)Cl
• Title of publication: Synthesis, Coordination Characteristics, Conformational Behavior, and Bond Reactivity Studies of a Novel Chiral Phosphapalladacycle Complex
• Authors of publication: Ding, Yi; Chiang, Minyi; Pullarkat, Sumod A.; Li, Yongxin; Leung, Pak-Hing
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 15
• Pages of publication: 4358
• a: 10.5008 ± 0.0003 Å
• b: 13.374 ± 0.0005 Å
• c: 14.0042 ± 0.0005 Å
• α: 75.362 ± 0.002°
• β: 77.898 ± 0.002°
• γ: 78.338 ± 0.002°
• Cell volume: 1837.32 ± 0.11 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: 0.0347
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No