Information card for entry 4083723

Structure parameters

• Formula: C132 H129 Fe3 P7 Se
• Calculated formula: C132 H129 Fe3 P7 Se
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#Cc1cc(P(=[Se])(c2cc(C#C[Fe]34567([c]8([c]6([c]5([c]4([c]38C)C)C)C)C)[P](CC[P]7(c3ccccc3)c3ccccc3)(c3ccccc3)c3ccccc3)ccc2)c2cc(C#C[Fe]34567([c]8([c]6([c]5([c]4([c]38C)C)C)C)C)[P](CC[P]7(c3ccccc3)c3ccccc3)(c3ccccc3)c3ccccc3)ccc2)ccc1)C)C)C)C
• Title of publication: Selenophosphine Derivatives with Pendant Electron-Rich Fe(κ2-dppe)(η5-C5Me5)C≡C‒ Substituents
• Authors of publication: Tohmé, Ayham; Sahnoune, Hiba; Roisnel, Thierry; Dorcet, Vincent; Halet, Jean-François; Paul, Frédéric
• Journal of publication: Organometallics
• Year of publication: 2014
• Pages of publication: 140623083706006
• a: 26.3237 ± 0.0008 Å
• b: 26.3237 Å
• c: 26.9985 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 16201.8 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No