Information card for entry 4083720

Structure parameters

• Formula: C56 H53 Fe P3 Se
• Calculated formula: C56 H53 Fe P3 Se
• SMILES: [Fe]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)C#Cc1ccc(P(=[Se])(c2ccccc2)c2ccccc2)cc1
• 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: 9.5868 ± 0.0002 Å
• b: 18.1803 ± 0.0004 Å
• c: 26.8252 ± 0.0007 Å
• α: 90°
• β: 92.148 ± 0.001°
• γ: 90°
• Cell volume: 4672.1 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0582
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No