Information card for entry 7026744

Structure parameters

• Formula: C45 H82 Fe5 N7 O34
• Calculated formula: C45 H82 Fe5 N7 O34
• SMILES: [Fe]12345[O]6[Fe]789([O]([Fe]%10%11%12[O]3CC[N]%12(CCO%10)CCO%11)[Fe]3%10%11([O]4CC[N]%11(CC[O]83)CCO)[O]3[Fe]48%11(OCC[N]8(CC3)CCO)[O]%10CC[N]%11(CCO4)CCO)OC(=O)C[N]9(CC6C[N]5(CC(=O)O1)CC(=O)O2)CC(=O)O7.O.O.O.O.O.O.O.OCCN(CCO)CCO.OCC.OCC
• Title of publication: Aggregation of dinuclear {Fe2hpdta} units to form polynuclear oxy/hydroxy-bridged Fe(III) coordination complexes.
• Authors of publication: Schmitt, Wolfgang; Zhang, Lei; Anson, Christopher E.; Powell, Annie K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 42
• Pages of publication: 10279 - 10285
• a: 12.8196 ± 0.0009 Å
• b: 15.1458 ± 0.001 Å
• c: 18.8635 ± 0.0013 Å
• α: 75.873 ± 0.008°
• β: 70.197 ± 0.008°
• γ: 78.956 ± 0.008°
• Cell volume: 3317.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1136
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1634
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No