Information card for entry 4106506

Structure parameters

• Common name: cis-beta iron(II)(BQCN)(CH~3~CN)~2~ triflate
• Chemical name: cis-beta-Fe(II)(C~26~H~28~N~4~)(CH~3~CN)~2~(CF~3~SO~3~)~2~
• Formula: C32 H34 F6 Fe N6 O6 S2
• Calculated formula: C32 H34 F6 Fe N6 O6 S2
• Title of publication: Ligand Topology Effect on the Reactivity of a Mononuclear Nonheme Iron(IV)-Oxo Complex in Oxygenation Reactions
• Authors of publication: Seungwoo Hong; Yong-Min Lee; Kyung-Bin Cho; Karuppasamy Sundaravel; Jaeheung Cho; Myoung Jin Kim; Woonsup Shin; Wonwoo Nam
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 11876 - 11879
• a: 10.064 ± 0.0005 Å
• b: 23.0863 ± 0.0012 Å
• c: 30.1822 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7012.5 ± 0.6 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.112
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.743
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No