Information card for entry 4342333

Structure parameters

• Formula: C40 H42 Cl4 Fe2 N6
• Calculated formula: C40 H42 Cl4 Fe2 N6
• SMILES: c1(cccc2C3c4cccc([n]4[Fe]4([n]12)([NH]3Cc1ccccc1)([Cl][Fe]12([n]3c(cccc3C(c3cccc([n]13)C)[NH]2Cc1ccccc1)C)([Cl]4)Cl)Cl)C)C
• Title of publication: Oxygenative aromatic ring cleavage of 2-aminophenol with dioxygen catalyzed by a nonheme iron complex: catalytic functional model of 2-aminophenol dioxygenases.
• Authors of publication: Chatterjee, Sayanti; Paine, Tapan Kanti
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 1720 - 1727
• a: 24.995 ± 0.003 Å
• b: 13.8687 ± 0.0017 Å
• c: 16.1645 ± 0.0019 Å
• α: 90°
• β: 129.524 ± 0.003°
• γ: 90°
• Cell volume: 4322.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0676
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No