Information card for entry 7001238

Structure parameters

• Formula: C29 H30 Cl2 O2 P2 Pd
• Calculated formula: C29 H30 Cl2 O2 P2 Pd
• SMILES: [Pd]1(Cl)(Cl)[P@]2(c3ccccc3)[C@H]3C(=C(C)[C@@H]2[C@@H]([C@H]3[P]1(c1ccccc1)c1ccccc1)CC(=O)OC)C
• Title of publication: Controllable synthesis of P-chiral 1,2- and 1,3-diphosphines via asymmetric Diels‒Alder reactions involving functionalized allylic phosphines as dienophiles
• Authors of publication: Yuan, Mingjun; Pullarkat, Sumod A.; Yeong, Crystal Huixian; Li, Yongxin; Krishnan, Deepa; Leung, Pak-Hing
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 19
• Pages of publication: 3668 - 3670
• a: 8.8932 ± 0.0002 Å
• b: 15.1804 ± 0.0003 Å
• c: 20.1229 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2716.64 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0259
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0515
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No