Information card for entry 2241338

Structure parameters

• Common name: tris(acetylacetonato)iron(III)
• Chemical name: Tris(acetylacetonato-κ^2^<i>O</i>,<i>O</i>')iron(III)
• Formula: C15 H21 Fe O6
• Calculated formula: C15 H21 Fe O6
• SMILES: [Fe]123(OC(=CC(=[O]1)C)C)([O]=C(C)C=C(O2)C)OC(=CC(=[O]3)C)C
• Title of publication: Crystal structure of a third polymorph of tris(acetylacetonato-κ^2^<i>O</i>,<i>O</i>')iron(III)
• Authors of publication: Baker, Tessa M.; Howard, Kevin M.; Brennessel, William W.; Neidig, Michael L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: m228 - m229
• a: 8.011 ± 0.003 Å
• b: 13.092 ± 0.005 Å
• c: 15.808 ± 0.006 Å
• α: 90°
• β: 90.108 ± 0.007°
• γ: 90°
• Cell volume: 1657.9 ± 1.1 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 4
• 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: 0.0408
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes