Information card for entry 4111306

Structure parameters

• Formula: C114 H121 F8 Gd3 N6 O20 P4
• Calculated formula: C114 H117 F8 Gd3 N6 O20 P4
• SMILES: [Gd]1234567[OH]8[Gd]9%10%11%12%13([OH]1[Gd]8%14%15%16([O]9[C@H]1[C@H]([O]%13c8c(O%10)cc(F)c(F)c8)CCC[C@@H]1P(=[O]%14)(c1ccccc1)c1ccccc1)([O]2[C@H]1[C@H]([O]7c2c(O3)cc(F)c(F)c2)CCC[C@@H]1P(=[O]%15)(c1ccccc1)c1ccccc1)[OH][C@H]1[C@H](Oc2c(O%11)cc(F)c(F)c2)CCC[C@@H]1P(=[O]%16)(c1ccccc1)c1ccccc1)[O]5[C@H]1[C@H]([O]4c2c(O6)cc(F)c(F)c2)CCC[C@@H]1P(=[O]%12)(c1ccccc1)c1ccccc1.O.O.N#CCC.N#CCC.N#CCC.N#CCC.N#CCC.N#CCC
• Title of publication: Key Role of the Lewis Base Position in Asymmetric Bifunctional Catalysis: Design and Evaluation of a New Ligand for Chiral Polymetallic Catalysts
• Authors of publication: Ikuo Fujimori; Tsuyoshi Mita; Keisuke Maki; Motoo Shiro; Akihiro Sato; Sanae Furusho; Motomu Kanai; Masakatsu Shibasaki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 16438 - 16439
• a: 16.4996 ± 0.0004 Å
• b: 17.5151 ± 0.0004 Å
• c: 39.0416 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11282.7 ± 0.5 ų
• Cell temperature: 93.1 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 significantly intense reflections: 0.0326
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No