Information card for entry 4328163

Structure parameters

• Formula: C42 H30 Al F9 Fe3 O6
• Calculated formula: C42 H30 Al F9 Fe3 O6
• SMILES: [Al]123(OC(=CC(=[O]1)C(F)(F)F)[c]14[Fe]56789%10%11([cH]4[cH]5[cH]6[cH]71)[cH]1[cH]8[cH]9[cH]%10[cH]%111)(OC(=CC([c]14[Fe]56789%10%11([cH]4[cH]5[cH]6[cH]71)[cH]1[cH]8[cH]9[cH]%10[cH]%111)=[O]2)C(F)(F)F)[O]=C(C(F)(F)F)C=C(O3)[c]12[Fe]3456789([cH]2[cH]5[cH]3[cH]41)[cH]1[cH]8[cH]9[cH]6[cH]71
• Title of publication: Electrochemical Illumination of Intramolecular Communication in Ferrocene-Containing tris-β-Diketonato Aluminum(III) Complexes; Cytotoxicity of Al(FcCOCHCOCF3)3
• Authors of publication: Henno J. Gericke; Alfred J. Muller; Jannie C. Swarts
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 1552 - 1561
• a: 10.3997 ± 0.0009 Å
• b: 19.858 ± 0.002 Å
• c: 20.508 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4235.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No