Information card for entry 4325401

Structure parameters

• Formula: C76 H63 Cl4 Fe14 O31
• Calculated formula: C76 H63 Cl4 Fe14 O31
• Title of publication: Iron(III) Chemistry with Ferrocene-1,1'-dicarboxylic Acid (fdcH2): An Fe7 Cluster with an Oxidized fdc-Ligand
• Authors of publication: Antonio Masello; Yiannis Sanakis; Athanassios K. Boudalis; Khalil A. Abboud; George Christou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 5646 - 5654
• a: 18.424 ± 0.0012 Å
• b: 24.6645 ± 0.0015 Å
• c: 24.1746 ± 0.0015 Å
• α: 90°
• β: 109.349 ± 0.001°
• γ: 90°
• Cell volume: 10364.9 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0933
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 0.702
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No