Information card for entry 4335626

Structure parameters

• Formula: C132 H129 Fe3 P7
• Calculated formula: C132 H129 Fe3 P7
• SMILES: [P](c1ccc(C#C[Fe]23456([P](CC[P]2(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[c]2([c]3([c]4([c]5([c]62C)C)C)C)C)cc1)(c1ccc(C#C[Fe]23456([c]7([c]2([c]3([c]4([c]57C)C)C)C)C)[P](CC[P]6(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1ccc(C#C[Fe]23456([c]7([c]2([c]3([c]4([c]57C)C)C)C)C)[P](CC[P]6(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• 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: 24.5857 ± 0.0009 Å
• b: 24.5857 Å
• c: 34.7513 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 18191.4 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No