Information card for entry 1514142

Structure parameters

• Common name: 07217a
• Formula: C19 H37 F6 Fe N5 O8 S2
• Calculated formula: C19 H37 F6 Fe N5 O8 S2
• SMILES: [Fe]1234(=O)[N]5(CC[N]1(CCC[N]2(CC[N]3(CCC5)C)C)C)CC(=[O]4)N(C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: An Ultra-Stable Oxoiron(IV) Complex and Its Blue Conjugate Base.
• Authors of publication: England, Jason; Bigelow, Jennifer O.; Van Heuvelen, Katherine M.; Farquhar, Erik R.; Martinho, Marléne; Meier, Katlyn K.; Frisch, Jonathan R.; Münck, Eckard; Que, Jr, Lawrence
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 1204 - 1215
• a: 12.4264 ± 0.0012 Å
• b: 11.0862 ± 0.001 Å
• c: 20.4399 ± 0.0019 Å
• α: 90°
• β: 94.5 ± 0.002°
• γ: 90°
• Cell volume: 2807.2 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1513665
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No