Information card for entry 4335623

Structure parameters

• Formula: C56 H53 Fe P3
• Calculated formula: C56 H53 Fe P3
• 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(cc1)P(c1ccccc1)c1ccccc1
• Title of publication: Triarylphosphine Ligands with Pendant Electron-Rich "[Fe(κ2-dppe)(η5-C5Me5)(C\τbC)]-" Substituents
• Authors of publication: Ayham Tohmé; Guillaume Grelaud; Gilles Argouarch; Thierry Roisnel; Arnaud Bondon; Frédéric Paul
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 8993 - 9004
• a: 10.9096 ± 0.0006 Å
• b: 11.1052 ± 0.0005 Å
• c: 20.2561 ± 0.001 Å
• α: 102.897 ± 0.003°
• β: 94.369 ± 0.003°
• γ: 107.657 ± 0.002°
• Cell volume: 2252 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1037
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No