Information card for entry 4083721

Structure parameters

• Formula: C57 H55 Cl2 Fe P3 Se
• Calculated formula: C57 H55 Cl2 Fe P3 Se
• SMILES: [Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)C#Cc1cccc(c1)P(=[Se])(c1ccccc1)c1ccccc1.C(Cl)Cl
• 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: 8.9259 ± 0.0003 Å
• b: 29.86 ± 0.0012 Å
• c: 19.2411 ± 0.0008 Å
• α: 90°
• β: 102.103 ± 0.002°
• γ: 90°
• Cell volume: 5014.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No