Information card for entry 7107793

Structure parameters

• Formula: C79 H62 Br Cl2 Fe N2 O5
• Calculated formula: C79 H60 Br Cl2 Fe N2 O5
• SMILES: [Fe]123(Oc4c(C[NH]2[C@H](c2ccccc2)[C@H]([NH]3Cc2c(O1)c(c1ccccc1c2)c1c(ccc2ccccc12)c1ccccc1)c1ccccc1)cc1c(c4c2c(ccc3ccccc23)c2ccccc2)cccc1)(Oc1c(c2ccccc2cc1)Br)[OH2].O.C(Cl)Cl
• 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: 14.237 ± 0.002 Å
• b: 19.981 ± 0.003 Å
• c: 22.218 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6320.3 ± 1.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No