Information card for entry 4076055

Structure parameters

• Formula: C44 H44 F6 Fe P3
• Calculated formula: C44 H44 F6 Fe P3
• SMILES: [P](F)(F)(F)(F)(F)[F-].[Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)C#Cc1ccccc1
• Title of publication: Electron-Rich Piano-Stool Iron σ-Acetylides. Electronic Structures of Arylalkynyl Iron(III) Radical Cations
• Authors of publication: Paul, Frédéric; Toupet, Loic; Thépot, Jean-Yves; Costuas, Karine; Halet, Jean-François; Lapinte, Claude
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 22
• Pages of publication: 5464 - 5478
• a: 25.1849 ± 0.0004 Å
• b: 16.6927 ± 0.0003 Å
• c: 18.816 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7910.3 ± 0.3 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1687
• Weighted residual factors for all reflections included in the refinement: 0.1921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No