Information card for entry 7046757

Structure parameters

• Formula: C46 H70 Fe2
• Calculated formula: C46 H70 Fe2
• Title of publication: Monomeric Fe(iii) half-sandwich complexes [Cp'FeX₂] - synthesis, properties and electronic structure.
• Authors of publication: Reiners, Matthias; Maekawa, Miyuki; Baabe, Dirk; Zaretzke, Marc-Kevin; Schweyen, Peter; Daniliuc, Constantin G.; Freytag, Matthias; Raeder, Jan; Hohenberger, Johannes; Sutter, Jörg; Meyer, Karsten; Walter, Marc D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 31
• Pages of publication: 10517 - 10526
• a: 9.64934 ± 0.00015 Å
• b: 15.7931 ± 0.0002 Å
• c: 12.94716 ± 0.00016 Å
• α: 90°
• β: 92.1917 ± 0.0012°
• γ: 90°
• Cell volume: 1971.61 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0298
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No