Information card for entry 1566367

Structure parameters

• Formula: C152 H197 Cl8 D24 Fe4 N27 O48
• Calculated formula: C152 H197 Cl8 D24 Fe4 N27 O48
• 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: 14.2183 ± 0.0009 Å
• b: 15.72 ± 0.001 Å
• c: 21.5627 ± 0.0013 Å
• α: 86.579 ± 0.004°
• β: 71.452 ± 0.004°
• γ: 72.753 ± 0.004°
• Cell volume: 4360.5 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1626
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.222
• Weighted residual factors for all reflections included in the refinement: 0.2686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No