Information card for entry 7114759

Structure parameters

• Formula: C48 H42 F12 Fe2 N8 O3 P2
• Calculated formula: C48 H42 F12 Fe2 N8 O3 P2
• SMILES: [Fe]1234(O[Fe]5678Oc9c(C[N]5(C(c5[n]6cccc5)c5[n]7cccc5)Cc5[n]8cccc5)cccc9)Oc5c(C[N]1(C(c1[n]2cccc1)c1[n]3cccc1)Cc1[n]4cccc1)cccc5.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Efficient catalytic oxidation of primary and secondary alcohols using a non-heme dinuclear iron complex
• Authors of publication: Ligtenbarg, Alette G. J.; Oosting, Peter; Roelfes, Gerard; Crois, René M. La; Hage, Ronald; Feringa, Ben L.; Lutz, Martin; Spek, Anthony L.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 4
• Pages of publication: 385
• a: 31.066 ± 0.0006 Å
• b: 11.1832 ± 0.0002 Å
• c: 33.8507 ± 0.0007 Å
• α: 90°
• β: 100.624 ± 0.0007°
• γ: 90°
• Cell volume: 11558.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No