Information card for entry 4082883

Structure parameters

• Formula: C103 H88 Cl10 N10 O4 Pd2
• Calculated formula: C103 H88 Cl10 N10 O4 Pd2
• SMILES: [Pd]1(Cl)(Cl)[N]2=C(N(c3ccc(cc3)C)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)c2cc(cc(C3N([C@@H](c4ccccc4)[C@@H]([N]=3[Pd](Cl)(Cl)[N]3=C(c4cc(cc(C5=[N]1[C@H]([C@@H](N5c1ccc(cc1)C)c1ccccc1)c1ccccc1)c4)N(=O)=O)N(c1ccc(cc1)C)[C@@H](c1ccccc1)[C@@H]3c1ccccc1)c1ccccc1)c1ccc(cc1)C)c2)N(=O)=O.ClCCl.ClCCl.ClCCl
• Title of publication: Enantioselective Hydrophosphination of Enones with Diphenylphosphine Catalyzed by Bis(imidazoline) NCN Pincer Palladium(II) Complexes
• Authors of publication: Hao, Xin-Qi; Zhao, Yong-Wei; Yang, Jing-Jing; Niu, Jun-Long; Gong, Jun-Fang; Song, Mao-Ping
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 7
• Pages of publication: 1801
• a: 16.1148 ± 0.0002 Å
• b: 18.9167 ± 0.0003 Å
• c: 16.4436 ± 0.0002 Å
• α: 90°
• β: 92.763 ± 0.0012°
• γ: 90°
• Cell volume: 5006.82 ± 0.12 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No