Information card for entry 4069812

Structure parameters

• Formula: C31.5 H33 Cl N O2 P Pd
• Calculated formula: C31.5 H33 Cl N O2 P Pd
• SMILES: [Pd]12([NH]3CCC[C@H]3C(=O)O1)[P]([C@@H](c1c2c2ccc(C)cc2cc1C)C)(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: 11.0151 ± 0.0003 Å
• b: 13.9586 ± 0.0004 Å
• c: 37.1293 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5708.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0565
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No