Information card for entry 7107789

Structure parameters

• Formula: C136 H92 Fe2 N4 O5
• Calculated formula: C136 H92 Fe2 N4 O5
• SMILES: [C@H]1(c2ccccc2)[N]2=Cc3c(O[Fe]42([N]([C@@H]1c1ccccc1)=Cc1c(O4)c(c2c(cccc2)c1)c1c(c2ccccc2)ccc2ccccc12)O[Fe]124[N]([C@H](c5ccccc5)[C@H]([N]1=Cc1c(O4)c(c4ccccc4c1)c1c(ccc4ccccc14)c1ccccc1)c1ccccc1)=Cc1c(O2)c(c2ccccc2c1)c1c(ccc2ccccc12)c1ccccc1)c(c1c(cccc1)c3)c1c(ccc2ccccc12)c1ccccc1
• Title of publication: What factors influence the catalytic activity of iron-salan complexes for aerobic oxidative coupling of 2-naphthols?
• Authors of publication: Kenji Matsumoto; Hiromichi Egami; Takuya Oguma; Tsutomu Katsuki
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5823
• a: 18.3252 ± 0.001 Å
• b: 18.3252 ± 0.001 Å
• c: 37.083 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12453 ± 1.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.2318
• Weighted residual factors for all reflections included in the refinement: 0.253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No