Information card for entry 4327918

Structure parameters

• Common name: Fe2(DPhF)3(C6H6)0.5
• Chemical name: Diiron tris-N,N'diphenylformamidinate
• Formula: C42 H36 Fe2 N6
• Calculated formula: C42 H36 Fe2 N6
• Title of publication: A Combined Spectroscopic and Computational Study of a High-Spin S=7/2 Diiron Complex with a Short Iron-Iron Bond
• Authors of publication: Christopher M. Zall; Danylo Zherebetskyy; Allison L. Dzubak; Eckhard Bill; Laura Gagliardi; Connie C. Lu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 728 - 736
• a: 11.317 ± 0.0018 Å
• b: 11.9544 ± 0.0018 Å
• c: 13.948 ± 0.002 Å
• α: 108.303 ± 0.002°
• β: 91.29 ± 0.002°
• γ: 95.539 ± 0.002°
• Cell volume: 1780.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1155
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.225
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No