Information card for entry 7013253

Structure parameters

• Formula: C86 H117 Fe3 N6 O12
• Calculated formula: C86 H117 Fe3 N6 O12
• SMILES: [Fe]1234([O]([Fe]567([O]1c1cc(cc(c1O[Fe]18([O]3c3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)[O]5[C@](O)(c1[n]7cccc1)c1[n]8cccc1)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1O6)C(C)(C)C)C(C)(C)C)c1cc(cc(c1O2)C(C)(C)C)C(C)(C)C)O[C@](O)(c1[n]4cccc1)c1ccccn1.[NH+](CC)(CC)CC.N#CC.[Fe]1234([O]([Fe]567([O]1c1cc(cc(c1O[Fe]18([O]3c3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)[O]5[C@@](O)(c1[n]7cccc1)c1[n]8cccc1)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1O6)C(C)(C)C)C(C)(C)C)c1cc(cc(c1O2)C(C)(C)C)C(C)(C)C)O[C@@](O)(c1[n]4cccc1)c1ccccn1.[NH+](CC)(CC)CC.N#CC
• 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: 21.495 ± 0.002 Å
• b: 18.6521 ± 0.0013 Å
• c: 23.326 ± 0.003 Å
• α: 90°
• β: 112.586 ± 0.014°
• γ: 90°
• Cell volume: 8634.8 ± 1.7 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No