Information card for entry 4325595

Structure parameters

• Common name: SAC-I-95 (yellow)
• Formula: C52 H58 F20 Fe K2 O17
• Calculated formula: C52 H58 F20 Fe K2 O17
• SMILES: c12c(c(c(c(c1[F][K]134567([O]2[Fe]([O]1c1c(c(c(c(c1F)F)F)F)F)([O]1c2c(c(c(c(c2F)F)F)F)[F][K]289%10%111[O]1CC[O]2CC[O]8CC[O]9CC[O]%10CC[O]%11CC1)Oc1c(c(c(c(c1F)F)F)F)F)[O]1CC[O]3CC[O]4CC[O]5CC[O]6CC[O]7CC1)F)F)F)F.C(C)OCC
• 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: 14.792 ± 0.002 Å
• b: 25.567 ± 0.004 Å
• c: 16.529 ± 0.002 Å
• α: 90°
• β: 97.334 ± 0.002°
• γ: 90°
• Cell volume: 6199.9 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.11
• Residual factor for significantly intense reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.2361
• Weighted residual factors for all reflections included in the refinement: 0.2595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No