Information card for entry 7130685

Structure parameters

• Chemical name: [FeIII(acacen)]2–(μO)
• Formula: C25 H38 Cl2 Fe2 N4 O5
• Calculated formula: C25 H38 Cl2 Fe2 N4 O5
• SMILES: [Fe]123(OC(=CC(=[N]1CC[N]3=C(C=C(O2)C)C)C)C)O[Fe]123OC(=CC(=[N]2CC[N]1=C(C)C=C(O3)C)C)C.ClCCl
• Title of publication: Selective functionalization of C(sp3)–H bonds: catalytic chlorination and bromination by IronIII-acacen-halide under ambient condition
• Authors of publication: Shen, Chang; Dagnaw, Wasihun Menberu; Fong, Ching Wai; Lau, Kai Chung; Chow, Cheuk-Fai
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 11.898 ± 0.003 Å
• b: 15.695 ± 0.004 Å
• c: 18.524 ± 0.005 Å
• α: 74.294 ± 0.008°
• β: 76.163 ± 0.008°
• γ: 67.892 ± 0.007°
• Cell volume: 3048.4 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No