Information card for entry 4128665

Structure parameters

• Formula: C70 H71 Br4 Fe2 N11 O6
• Calculated formula: C70 H71 Br4 Fe2 N11 O6
• SMILES: Brc1cccc2c1O[Fe]134([NH]([C@@H]([C@@H](c5ccccc5)[NH]1C2)c1ccccc1)Cc1cccc(Br)c1O3)[OH][Fe]123([NH]([C@@H]([C@@H](c5ccccc5)[NH]1Cc1cccc(Br)c1O3)c1ccccc1)Cc1cccc(Br)c1O2)[OH]4.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N
• 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: 11.3961 ± 0.0008 Å
• b: 12.6727 ± 0.0009 Å
• c: 12.8895 ± 0.001 Å
• α: 80.061 ± 0.006°
• β: 84.9 ± 0.006°
• γ: 84.005 ± 0.006°
• Cell volume: 1818.8 ± 0.2 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0483
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No