Information card for entry 7013252

Structure parameters

• Formula: C104 H126 Cl2 Fe4 N8 O24
• Calculated formula: C104 H126 Cl2 Fe4 N8 O24
• SMILES: C12(c3cccc[n]3[Fe]345([O]1[Fe]16([n]7c(C(O6)(OC)c6[nH+]cccc6)cccc7)([n]6c2cccc6)[O]3c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)[O]4[Fe]123([n]4c(C6([O]1[Fe]17([n]8c(C(O7)(OC)c7[nH+]cccc7)cccc8)([n]7c6cccc7)[O]2c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)OC)cccc4)Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)[O]53)OC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Use of the di-2-pyridyl ketone/3,5-di-tert-butylcatechol “blend” in iron(III) chemistry: a cationic tetranuclear cluster and an anionic trinuclear complex
• Authors of publication: Athanassios K. Boudalis; Françoise Dahan; Azzedine Bousseksou; Jean-Pierre Tuchagues; Spyros P. Perlepes
• Journal of publication: Dalton Trans.
• Year of publication: 2003
• Journal issue: 17
• Pages of publication: 3411 - 3418
• a: 11.2904 ± 0.0011 Å
• b: 15.344 ± 0.0017 Å
• c: 17.2747 ± 0.0016 Å
• α: 99.013 ± 0.012°
• β: 101.928 ± 0.011°
• γ: 108.254 ± 0.012°
• Cell volume: 2700.6 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0437
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No