Information card for entry 4118277

Structure parameters

• Common name: iron(II) TBC triflate
• Formula: C46 H57 F6 Fe N7 O6 S2
• Calculated formula: C46 H57 F6 Fe N7 O6 S2
• SMILES: [Fe]123([N]4(Cc5ccccc5)CC[N]1(CCC[N]2(CC[N]3(CCC4)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC.N#CC
• Title of publication: [FeIV=O(TBC)(CH3CN)]2+: Comparative Reactivity of Iron(IV)-Oxo Species with Constrained Equatorial Cyclam Ligation
• Authors of publication: Samuel A. Wilson; Junying Chen; Seungwoo Hong; Yong-Min Lee; Martin Clémancey; Ricardo Garcia-Serres; Takashi Nomura; Takashi Ogura; Jean-Marc Latour; Britt Hedman; Keith O. Hodgson; Wonwoo Nam; Edward I. Solomon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11791 - 11806
• a: 12.1461 ± 0.0018 Å
• b: 13.876 ± 0.002 Å
• c: 17.131 ± 0.003 Å
• α: 67.041 ± 0.008°
• β: 72.676 ± 0.009°
• γ: 67.039 ± 0.008°
• Cell volume: 2411.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2378
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.205
• Weighted residual factors for all reflections included in the refinement: 0.3209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No