Information card for entry 4077518

Structure parameters

• Formula: C44 H43 Fe N O2 P2
• Calculated formula: C44 H43 Fe N O2 P2
• SMILES: [Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)C#Cc1ccc(N(=O)=O)cc1
• Title of publication: Electron-Rich Piano-Stool Iron σ-Acetylides Bearing a Functional Aryl Group. Synthesis and Characterization of Iron(II) and Iron(III) Complexes†
• Authors of publication: Denis, Raphaël; Toupet, Loïc; Paul, Frédéric; Lapinte, Claude
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 21
• Pages of publication: 4240
• a: 12.131 ± 0.003 Å
• b: 12.19 ± 0.003 Å
• c: 15.223 ± 0.002 Å
• α: 95.11 ± 0.002°
• β: 105.91 ± 0.002°
• γ: 116.59 ± 0.003°
• Cell volume: 1876.3 ± 0.7 ų
• Cell temperature: 293 ± 2 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: 0.065
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No