Information card for entry 4115716

Structure parameters

• Formula: C36 H39 F7 Fe P3
• Calculated formula: C36 H39 F7 Fe P3
• SMILES: [Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(F)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Theoretical, Thermodynamic, Spectroscopic, and Structural Studies of the Consequences of One-Electron Oxidation on the Fe-X Bonds in 17- and 18-Electron Cp*Fe(dppe)X Complexes (X = F, Cl, Br, I, H, CH3)
• Authors of publication: Mats Tilset; Irene Fjeldahl; Jean-René Hamon; Paul Hamon; Loïc Toupet; Jean-Yves Saillard; Karine Costuas; Anthony Haynes
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 9984 - 10000
• a: 14.253 ± 0.008 Å
• b: 15.252 ± 0.002 Å
• c: 15.873 ± 0.004 Å
• α: 90°
• β: 90.86 ± 0.03°
• γ: 90°
• Cell volume: 3450 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1329
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No