Information card for entry 4076057

Structure parameters

• Formula: C45 H47 Cl2 F6 Fe N P3
• Calculated formula: C45 H47 Cl2 F6 Fe N P3
• SMILES: C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-].[Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)C#Cc1ccc(N)cc1
• 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: 13.0259 ± 0.0002 Å
• b: 15.1369 ± 0.0003 Å
• c: 23.4141 ± 0.0005 Å
• α: 90°
• β: 105.934 ± 0.001°
• γ: 90°
• Cell volume: 4439.22 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1211
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.184
• Weighted residual factors for all reflections included in the refinement: 0.2158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No