Information card for entry 1549209

Structure parameters

• Formula: C56 H66 Fe2 N6 O5
• Calculated formula: C56 H66 Fe2 N6 O5
• SMILES: [Fe]123(Oc4c(cc(cc4[N]1=Cc1ccccc1N2[C@H](c1cccc[n]31)OC)C(C)(C)C)C(C)(C)C)O[Fe]123Oc4c(cc(cc4[N]1=Cc1ccccc1N2[C@H](c1cccc[n]31)OC)C(C)(C)C)C(C)(C)C.[Fe]123(Oc4c(cc(cc4[N]1=Cc1ccccc1N2[C@@H](c1cccc[n]31)OC)C(C)(C)C)C(C)(C)C)O[Fe]123Oc4c(cc(cc4[N]1=Cc1ccccc1N2[C@@H](c1cccc[n]31)OC)C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis and characterization of a novel oxo-bridged binuclear iron(iii) complex: its catalytic application in the synthesis of benzoxazoles using benzyl alcohol in water
• Authors of publication: Safaei, Elham; Alaji, Zahra; Panahi, Farhad; Wojtczak, Andrzej; Jagličić, Janez Zvonko
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 9
• Pages of publication: 7230
• a: 25.144 ± 0.0014 Å
• b: 13.56 ± 0.0006 Å
• c: 17.3063 ± 0.0009 Å
• α: 90°
• β: 112.785 ± 0.007°
• γ: 90°
• Cell volume: 5440.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0653
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No