Information card for entry 7052803

Structure parameters

• Formula: C56 H53 Fe P3
• Calculated formula: C56 H53 Fe P3
• 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#Cc1cc(P(c2ccccc2)c2ccccc2)ccc1
• Title of publication: Stille-type aryl‒aryl cross-coupling catalysis using triarylphosphine ligands with electron-rich Fe(ii)-alkynyl substituents
• Authors of publication: Grelaud, Guillaume; Tohmé, Ayham; Argouarch, Gilles; Roisnel, Thierry; Paul, Frédéric
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 12
• Pages of publication: 2740
• a: 12.278 ± 0.0004 Å
• b: 21.9742 ± 0.001 Å
• c: 16.8487 ± 0.0007 Å
• α: 90°
• β: 103.994 ± 0.002°
• γ: 90°
• Cell volume: 4410.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No