Information card for entry 1516566

Structure parameters

• Formula: C60 H69 B Cl2 F4 N O4 P Pd
• Calculated formula: C60 H69 B Cl2 F4 N O4 P Pd
• SMILES: [Pd]1234([P@]5(O[C@]([C@H]6OC(O[C@@H]6C(O5)(c5cc(cc(c5)C)C)c5cc(cc(c5)C)C)(C)C)([C]51C=C(C=C([CH]2=5)C)C)c1cc(cc(c1)C)C)N1CCCCC1)[CH](c1ccccc1)=[CH]3C4c1ccccc1.ClCCl.[B](F)(F)(F)[F-]
• Title of publication: Catalytic enantioselective synthesis of 2-aryl-chromenes
• Authors of publication: Zeng, Bi-Shun; Yu, Xinyi; Siu, Paul W.; Scheidt, Karl A.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 2277
• a: 12.2225 ± 0.0002 Å
• b: 20.8872 ± 0.0003 Å
• c: 21.6966 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5539.01 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.08 K
• Number of distinct elements: 9
• 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: 0.0253
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0526
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No