Information card for entry 1566368

Structure parameters

• Formula: C62 H90 Cl3 Fe2 N10 O22
• Calculated formula: C62 H90 Cl3 Fe2 N10 O22
• Title of publication: Explorations of the nonheme high-valent iron-oxo landscape: crystal structure of a synthetic complex with an [FeIV2(μ-O)₂] diamond core relevant to the chemistry of sMMOH.
• Authors of publication: Rohde, Gregory T.; Xue, Genqiang; Que, Jr, Lawrence
• Journal of publication: Faraday discussions
• Year of publication: 2022
• Journal volume: 234
• Journal issue: 0
• Pages of publication: 109 - 128
• a: 27.9262 ± 0.0012 Å
• b: 11.108 ± 0.0004 Å
• c: 22.8446 ± 0.001 Å
• α: 90°
• β: 105.11 ± 0.003°
• γ: 90°
• Cell volume: 6841.5 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.1486
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.225
• Weighted residual factors for all reflections included in the refinement: 0.2707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No