Information card for entry 1100758

Structure parameters

• Formula: C109 H152.5 Fe3 N10.5 O10
• Calculated formula: C109 H152.5 Fe3 N10.5 O10
• SMILES: [Fe]1234([N](=Cc5c(O2)c(cc(c5)C(C)(C)C)C(C)(C)C)CCC[N]1=Cc1cc(cc(c1O3)C(C)(C)C)C(C)(C)C)[O]=C1O[Fe]235([N](=Cc6c(O3)c(cc(c6)C(C)(C)C)C(C)(C)C)CCC[N]2=Cc2cc(cc(c2O5)C(C)(C)C)C(C)(C)C)n2c1c1[n]([Fe]356([N](=Cc7c(O5)c(cc(c7)C(C)(C)C)C(C)(C)C)CCC[N]3=Cc3cc(cc(c3O6)C(C)(C)C)C(C)(C)C)[O]=C1O4)c2.N#CC.N#CC.N#CC
• Title of publication: Multinuclear Fe(III) Complexes with Polydentate Ligands of the Family of Dicarboxyimidazoles: Nuclearity- and Topology-Controlled Syntheses and Magneto-Structural Correlations
• Authors of publication: Panagiotis Angaridis; Jeff W. Kampf; Vincent L. Pecoraro
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 3626 - 3635
• a: 26.567 ± 0.005 Å
• b: 15.983 ± 0.003 Å
• c: 26.753 ± 0.005 Å
• α: 90°
• β: 104.552 ± 0.003°
• γ: 90°
• Cell volume: 10995 ± 4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0715
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No