Information card for entry 4116312

Structure parameters

• Common name: 40215
• Formula: C50 H64 Cl2 Fe2 N8 O12
• Calculated formula: C50 H64 Cl2 Fe2 N8 O12
• SMILES: C1CCCO1.C1c2cccc(C)[n]2[Fe]2345([n]6c(cccc6C[N]12Cc1cccc(C)[n]51)C)O[Fe]1254([N](Cc4cccc(C)[n]14)(Cc1cccc(C)[n]21)Cc1cccc(C)[n]51)O3.[O-]Cl(=O)(=O)=O.C1CCCO1.[O-]Cl(=O)(=O)=O
• Title of publication: Complexes with FeIII2(μ-O)(μ-OH), FeIII2(μ-O)2, and [FeIII3(μ2-O)3] Cores: Structures, Spectroscopy, and Core Interconversions
• Authors of publication: Hui Zheng; Yan Zang; Yanhong Dong; Victor G. Young; Lawrence Que
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 2226 - 2235
• a: 13.222 ± 0.003 Å
• b: 14.062 ± 0.003 Å
• c: 14.818 ± 0.003 Å
• α: 90°
• β: 112.76 ± 0.03°
• γ: 90°
• Cell volume: 2540.5 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1184
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections: 0.1767
• Weighted residual factors for significantly intense reflections: 0.1468
• Goodness-of-fit parameter for all reflections: 1.046
• Goodness-of-fit parameter for significantly intense reflections: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No