Information card for entry 1513708

Structure parameters

• Common name: iron(II) TMC thiocyanate triflate
• Formula: C19 F3 Fe N7 O3 S2
• Calculated formula: C19 F3 Fe N7 O3 S2
• Title of publication: Conversion of high-spin iron(iii)‒alkylperoxo to iron(iv)‒oxo species via O‒O bond homolysis in nonheme iron models
• Authors of publication: Hong, Seungwoo; Lee, Yong-Min; Cho, Kyung-Bin; Seo, Mi Sook; Song, Dayoung; Yoon, Jihae; Garcia-Serres, Ricardo; Clémancey, Martin; Ogura, Takashi; Shin, Woonsup; Latour, Jean-Marc; Nam, Wonwoo
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 156
• a: 24.2856 ± 0.0005 Å
• b: 12.7122 ± 0.0003 Å
• c: 9.1833 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2835.1 ± 0.11 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.2209
• Weighted residual factors for all reflections included in the refinement: 0.2413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No