Information card for entry 4076053

Structure parameters

• Formula: C45 H47 Br F6 Fe O P3
• Calculated formula: C45.5 H43 Br F6 Fe O2 P3
• 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: 15.3126 ± 0.0002 Å
• b: 16.3293 ± 0.0002 Å
• c: 16.7496 ± 0.0002 Å
• α: 90°
• β: 94.382 ± 0.001°
• γ: 90°
• Cell volume: 4175.89 ± 0.09 ų
• Cell temperature: 120 ± 1 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: 0.0818
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1704
• Weighted residual factors for all reflections included in the refinement: 0.1821
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No