Information card for entry 4069813

Structure parameters

• Formula: C45 H41 Cl3 P2 Pd
• Calculated formula: C45 H41 Cl3 P2 Pd
• SMILES: [Pd]1(c2c3ccc(C)cc3cc(C)c2[C@@H](C)[P]1(c1ccccc1)c1ccccc1)(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1.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: 10.6099 ± 0.0003 Å
• b: 17.1231 ± 0.0004 Å
• c: 22.207 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4034.44 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No