Information card for entry 4325591

Structure parameters

• Formula: C54 H48 F25 Fe K2 O17
• Calculated formula: C54 H48 F25 Fe K2 O17
• SMILES: [Fe]123([O]([K]45678([O]1c1c([F][K]9%10%11%12%13(O2c2c(F)c(F)c(F)c(F)c2F)([O]3c2c(F)c(F)c(F)c(F)c2F)[O]2CC[O]9CC[O]%10CC[O]%11CC[O]%12CC[O]%13CC2)c(F)c(F)c(F)c1F)[O]1CC[O]4CC[O]5CC[O]6CC[O]7CC[O]8CC1)c1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F
• Title of publication: Synthesis with Structural and Electronic Characterization of Homoleptic Fe(II)- and Fe(III)-Fluorinated Phenolate Complexes
• Authors of publication: Stefanie A. Cantalupo; Helen E. Ferreira; Eman Bataineh; Annie J. King; Montana V. Petersen; Teresa Wojtasiewicz; Antonio G. DiPasquale; Arnold L. Rheingold; Linda H. Doerrer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 6584 - 6596
• a: 12.679 ± 0.008 Å
• b: 13.338 ± 0.008 Å
• c: 20.973 ± 0.013 Å
• α: 91.59 ± 0.01°
• β: 97.149 ± 0.011°
• γ: 114.934 ± 0.009°
• Cell volume: 3179 ± 3 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No