Information card for entry 1100756

Structure parameters

• Formula: C78.5 H110.5 Cl3 Fe2 N8.5 O8
• Calculated formula: C77.5 H109 Cl3 Fe2 N8 O8
• SMILES: Cn1c[n]2c3c1C(=O)O[Fe]145(OC3=[O][Fe]3672Oc2c(C=[N]7CCC[N]6=Cc6c(O3)c(cc(c6)C(C)(C)C)C(C)(C)C)cc(cc2C(C)(C)C)C(C)(C)C)Oc2c(C=[N]5CCC[N]4=Cc3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)cc(cc2C(C)(C)C)C(C)(C)C.ClCCl.ClCCl.CC#N.CC#N
• 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: 11.162 ± 0.003 Å
• b: 19.736 ± 0.004 Å
• c: 21.367 ± 0.005 Å
• α: 68.17 ± 0.004°
• β: 76.554 ± 0.004°
• γ: 74.682 ± 0.004°
• Cell volume: 4166.6 ± 1.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0787
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No