Information card for entry 4346202

Structure parameters

• Formula: C84 H122 O6
• Calculated formula: C84 H122 O6
• Title of publication: Quasi-three-coordinate iron and cobalt terphenoxide complexes {Ar(iPr8)OM(μ-O)}2 (Ar(iPr8) = C6H-2,6-(C6H2-2,4,6-(i)Pr3)2-3,5-(i)Pr2; M = Fe or Co) with M(III)2(μ-O)2 core structures and the peroxide dimer of 2-oxepinoxy relevant to benzene oxidation.
• Authors of publication: Zhao, Pei; Lei, Hao; Ni, Chengbao; Guo, Jing-Dong; Kamali, Saeed; Fettinger, James C.; Grandjean, Fernande; Long, Gary J.; Nagase, Shigeru; Power, Philip P.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 18
• Pages of publication: 8914 - 8922
• a: 22.8542 ± 0.0009 Å
• b: 10.1193 ± 0.0004 Å
• c: 33.3249 ± 0.0012 Å
• α: 90°
• β: 108.148 ± 0.002°
• γ: 90°
• Cell volume: 7323.6 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No