Information card for entry 4083722

Structure parameters

• Formula: C132 H129 Fe3 P7 Se
• Calculated formula: C132 H129 Fe3 P7 Se
• SMILES: P(=[Se])(c1ccc(cc1)C#C[Fe]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C)(c1ccc(cc1)C#C[Fe]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C)c1ccc(cc1)C#C[Fe]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)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: 10.571 ± 0.0003 Å
• b: 17.2332 ± 0.0005 Å
• c: 33.7807 ± 0.001 Å
• α: 90°
• β: 92.026 ± 0.001°
• γ: 90°
• Cell volume: 6150.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1955
• Weighted residual factors for all reflections included in the refinement: 0.2073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No