Information card for entry 4106507

Structure parameters

• Common name: cis-beta iron(II)(BQCN) triflate monoacetonitrile
• Chemical name: cis-beta-Fe(II)(C~26~H~28~N~4~)(CF~3~SO~3~)~2~(CH~3~CN)
• Formula: C30 H31 F6 Fe N5 O6 S2
• Calculated formula: C30 H31 F6 Fe N5 O6 S2
• SMILES: [Fe]123([N]([C@H]4CCCC[C@@H]4[N]3(c3cccc4c3[n]1ccc4)C)(c1cccc3c1[n]2ccc3)C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C(#N)C.[Fe]123([N]([C@@H]4CCCC[C@H]4[N]3(c3cccc4c3[n]1ccc4)C)(c1cccc3c1[n]2ccc3)C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C(#N)C
• 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: 11.0504 ± 0.0012 Å
• b: 12.5528 ± 0.0014 Å
• c: 24.338 ± 0.003 Å
• α: 90°
• β: 93.989 ± 0.002°
• γ: 90°
• Cell volume: 3367.8 ± 0.7 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No