Information card for entry 7107788

Structure parameters

• Formula: C80 H58 Br Fe N2 O4
• Calculated formula: C80 H52 Br Fe N2 O4
• SMILES: [Fe]123([N]([C@H](c4ccccc4)[C@H]([N]1=Cc1c(O3)c(c3ccccc3c1)c1c(ccc3ccccc13)c1ccccc1)c1ccccc1)=Cc1c(O2)c(c2ccccc2c1)c1c(ccc2ccccc12)c1ccccc1)Oc1c(Br)cc2ccccc2c1.C(C)O
• 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: 14.5514 ± 0.0016 Å
• b: 16.0909 ± 0.0017 Å
• c: 15.7159 ± 0.0017 Å
• α: 90°
• β: 112.017 ± 0.001°
• γ: 90°
• Cell volume: 3411.4 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1097
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.2757
• Weighted residual factors for all reflections included in the refinement: 0.288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.259
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No