Information card for entry 4128664

Structure parameters

• Formula: C66 H56 Br4 Fe2 N4 O6
• Calculated formula: C66 H56 Br4 Fe2 N4 O6
• SMILES: Brc1c2c(ccc1)C[NH]1[C@H](c3ccccc3)[C@@H](c3ccccc3)[NH]3Cc4cccc(Br)c4O[Fe]413([OH][Fe]135([NH]([C@@H]([C@@H](c6ccccc6)[NH]1Cc1c(c(Br)ccc1)O5)c1ccccc1)Cc1cccc(Br)c1O3)[O]4c1cccc3c1cccc3)O2
• Title of publication: Iron-Catalyzed Aerobic Dehydrogenative Kinetic Resolution of Cyclic Secondary Amines.
• Authors of publication: Lu, Ran; Cao, Liya; Guan, Honghao; Liu, Lei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 15
• Pages of publication: 6318 - 6324
• a: 11.5182 ± 0.0003 Å
• b: 12.6576 ± 0.0004 Å
• c: 12.8574 ± 0.0004 Å
• α: 79.166 ± 0.002°
• β: 83.628 ± 0.002°
• γ: 83.716 ± 0.002°
• Cell volume: 1822.18 ± 0.09 ų
• Cell temperature: 128 ± 20 K
• Ambient diffraction temperature: 128 ± 20 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No