Information card for entry 4106194

Structure parameters

• Formula: C94 H62 F6 Fe N6 O7 S2
• Calculated formula: C94 H62 F6 Fe N6 O7.177 S2
• SMILES: c1c(cc2c3c4c(cc2)cc(c(c2ccc5c(c2c2cccc6c2cccc6)cccc5)[n]4[Fe]2([n]13)([n]1cc(cc3c1c1c(cc3)cc(c(c3ccc4c(c3c3cccc5c3cccc5)cccc4)[n]21)c1ccccc1)c1ccccc1)([N]#CC)OS(=O)(=O)C(F)(F)F)c1ccccc1)c1ccccc1.C(#N)C.C(F)(F)(F)S(=O)(=O)[O-].O.O
• Title of publication: Iron-Catalyzed Asymmetric Epoxidation of β,β-Disubstituted Enones
• Authors of publication: Yasuhiro Nishikawa; Hisashi Yamamoto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8432 - 8435
• a: 12.581 ± 0.002 Å
• b: 16.682 ± 0.003 Å
• c: 21.338 ± 0.004 Å
• α: 108.511 ± 0.003°
• β: 90.726 ± 0.003°
• γ: 112 ± 0.003°
• Cell volume: 3893.1 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1084
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No