Information card for entry 4072746

Structure parameters

• Formula: C46 H48 Fe P2
• Calculated formula: C46 H48 Fe P2
• SMILES: [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#Cc1cc(cc(c1)C)C
• 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: 8.5747 ± 0.0005 Å
• b: 11.705 ± 0.0007 Å
• c: 19.272 ± 0.001 Å
• α: 88.957 ± 0.003°
• β: 83.951 ± 0.003°
• γ: 79.234 ± 0.002°
• Cell volume: 1889.64 ± 0.19 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1225
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.2058
• Weighted residual factors for all reflections included in the refinement: 0.2361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No