Information card for entry 7046755

Structure parameters

• Formula: C41 H66 Fe2 I2
• Calculated formula: C41 H66 Fe2 I2
• 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: 15.2121 ± 0.0002 Å
• b: 14.6908 ± 0.0002 Å
• c: 19.0206 ± 0.0004 Å
• α: 90°
• β: 105.618 ± 0.002°
• γ: 90°
• Cell volume: 4093.74 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.033
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.0499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No