Information card for entry 4103147

Structure parameters

• Formula: C81 H66 Br Fe N2 O6
• Calculated formula: C81 H62 Br Fe N2 O6
• SMILES: [Fe]123(Oc4c(Br)cc5c(c4)cccc5)(Oc4c(cc5c(cccc5)c4c4c(c5ccccc5)ccc5c4cccc5)C[NH]2[C@@H]([C@H]([NH]3Cc2c(O1)c(c1c(c2)cccc1)c1c(c2ccccc2)ccc2c1cccc2)c1ccccc1)c1ccccc1)[OH2].O.CC(=O)C
• 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: 13.8731 ± 0.0011 Å
• b: 20.8602 ± 0.0017 Å
• c: 21.8492 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6323.1 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0607
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No