Information card for entry 7029664

Structure parameters

• Formula: C44 H42 B2 F8 Fe N6 O S
• Calculated formula: C44 H42 B2 F8 Fe N6 O S
• Title of publication: Thioether-ligated iron(ii) and iron(iii)-hydroperoxo/alkylperoxo complexes with an H-bond donor in the second coordination sphere.
• Authors of publication: Widger, Leland R.; Jiang, Yunbo; McQuilken, Alison C.; Yang, Tzuhsiung; Siegler, Maxime A.; Matsumura, Hirotoshi; Moënne-Loccoz, Pierre; Kumar, Devesh; de Visser, Sam P.; Goldberg, David P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 20
• Pages of publication: 7522 - 7532
• a: 10.4419 ± 0.0003 Å
• b: 14.5834 ± 0.0003 Å
• c: 17.295 ± 0.0004 Å
• α: 90.6304 ± 0.0019°
• β: 105.768 ± 0.002°
• γ: 106.791 ± 0.002°
• Cell volume: 2415.01 ± 0.11 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No