Information card for entry 4102630

Structure parameters

• Formula: C52 H42 B Fe N O2
• Calculated formula: C52 H42 B Fe N O2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)[C@@H](Cc1ccccc1)[N]1=Cc2ccccc2[B]21Oc1c(c3c(cc1)cccc3)c1c(ccc3c1cccc3)O2.Cc1ccccc1
• Title of publication: Electrochemical Method for the Determination of Enantiomeric Excess of Binol Using Redox-Active Boronic Acids as Chiral Sensors
• Authors of publication: Giorgio Mirri; Steven D. Bull; Peter N. Horton; Tony D. James; Louise Male; James H. R. Tucker
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 8903 - 8905
• a: 11.7546 ± 0.0003 Å
• b: 8.5825 ± 0.0002 Å
• c: 19.6622 ± 0.0006 Å
• α: 90°
• β: 103.959 ± 0.001°
• γ: 90°
• Cell volume: 1925.02 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0721
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No