Information card for entry 4103148

Structure parameters

• Formula: C152 H142 Fe2 N4 O10
• Calculated formula: C152 H100 Fe2 N4 O10
• SMILES: [C@H]1(c2ccccc2)[NH]2Cc3c(O[Fe]452([NH]([C@@H]1c1ccccc1)Cc1c(O5)c(c2ccccc2c1)c1c2ccccc2ccc1c1ccccc1)O[Fe]125(O4)[NH]([C@H](c4ccccc4)[C@H]([NH]1Cc1c(O5)c(c4ccccc4c1)c1c4ccccc4ccc1c1ccccc1)c1ccccc1)Cc1c(O2)c(c2ccccc2c1)c1c2ccccc2ccc1c1ccccc1)c(c1ccccc1c3)c1c2ccccc2ccc1c1ccccc1.O(CC)CC.O(CC)CC.O(CC)CC.O(CC)CC
• Title of publication: Enantioenriched Synthesis of C1-Symmetric BINOLs: Iron-Catalyzed Cross-Coupling of 2-Naphthols and Some Mechanistic Insight
• Authors of publication: Hiromichi Egami; Kenji Matsumoto; Takuya Oguma; Takashi Kunisu; Tsutomu Katsuki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 13633 - 13635
• a: 15.1812 ± 0.0018 Å
• b: 15.1812 ± 0.0018 Å
• c: 52.476 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12094 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1985
• Weighted residual factors for all reflections included in the refinement: 0.2076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No