Information card for entry 4103710

Structure parameters

• Common name: [K(DME{4)][tpaDFPFe]
• Formula: C49 H61 F6 Fe K N4 O8
• Calculated formula: C49 H61 F6 Fe K N4 O8
• SMILES: [Fe]123n4c(ccc4c4c(F)cccc4F)C[N]3(Cc3n2c(c2c(F)cccc2F)cc3)Cc2n1c(cc2)c1c(F)cccc1F.[K]1234([O](CC[O]1C)C)([O](CC[O]2C)C)([O](CC[O]3C)C)[O](CC[O]4C)C
• Title of publication: Slow Magnetic Relaxation in a Family of trigonal Pyramidal Iron(II) Pyrrolide Complexes
• Authors of publication: W. Hill Harman; T. David Harris; Danna E. Freedman; Henry Fong; Alicia Chang; Jeffrey D. Rinehart; Andrew Ozarowski; Moulay T. Sougrati; Fernande Grandjean; Gary J. Long; Jeffrey R. Long; Christopher J. Chang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 18115 - 18126
• a: 13.467 ± 0.002 Å
• b: 18.827 ± 0.004 Å
• c: 20.082 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5091.7 ± 1.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No