Information card for entry 4072743

Structure parameters

• Formula: C53 H56 Fe P2
• Calculated formula: C53 H56 Fe P2
• 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: 10.6961 ± 0.0004 Å
• b: 11.0582 ± 0.0003 Å
• c: 20.3047 ± 0.0008 Å
• α: 80.01 ± 0.002°
• β: 86.082 ± 0.002°
• γ: 64.282 ± 0.002°
• Cell volume: 2130.86 ± 0.13 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: 0.1132
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1808
• Weighted residual factors for all reflections included in the refinement: 0.2012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No