Information card for entry 4072744

Structure parameters

• Formula: C47.5 H50.5 Cl1.5 F6 Fe P3
• Calculated formula: C47.5 H50.5 Cl1.5 F6 Fe P3
• Title of publication: Spin Delocalization in Electron-Rich Iron(III) Piano-Stool σ-Acetylides. An Experimental (NMR) and Theoretical (DFT) Investigation
• Authors of publication: Paul, Frédéric; da Costa, Grégory; Bondon, Arnaud; Gauthier, Nicolas; Sinbandhit, Sourisak; Toupet, Loic; Costuas, Karine; Halet, Jean-François; Lapinte, Claude
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 4
• Pages of publication: 874
• a: 11.0094 ± 0.0003 Å
• b: 15.0407 ± 0.0003 Å
• c: 15.8834 ± 0.0003 Å
• α: 67.975 ± 0.001°
• β: 79.233 ± 0.001°
• γ: 74.729 ± 0.001°
• Cell volume: 2340.66 ± 0.09 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1052
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2257
• Weighted residual factors for all reflections included in the refinement: 0.2511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No