Information card for entry 7130684

Structure parameters

• Chemical name: FeIII(acacen)(Br)
• Formula: C12 H18 Br Fe N2 O2
• Calculated formula: C12 H18 Br Fe N2 O2
• 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: 7.3529 ± 0.0016 Å
• b: 24.649 ± 0.005 Å
• c: 8.2656 ± 0.0014 Å
• α: 90°
• β: 101.458 ± 0.005°
• γ: 90°
• Cell volume: 1468.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No