Information card for entry 4069048

Structure parameters

• Formula: C54 H53 Fe P3
• Calculated formula: C54 H53 Fe P3
• SMILES: [c]12([cH]3[c]4([cH]5[cH]1[Fe]16782345[c]2([c]1([cH]6[c]7([cH]82)C(C)(C)C)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1)C(C)(C)C)P(c1ccccc1)c1ccccc1
• Title of publication: Conformational Control of Metallocene Backbone by Cyclopentadienyl Ring Substitution: A New Concept in Polyphosphane Ligands Evidenced by “Through-Space” Nuclear Spin−Spin Coupling. Application in Heteroaromatics Arylation by Direct C−H Activation
• Authors of publication: Smaliy, Radomyr V.; Beaupérin, Matthieu; Cattey, Hélène; Meunier, Philippe; Hierso, Jean-Cyrille; Roger, Julien; Doucet, Henri; Coppel, Yannick
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 11
• Pages of publication: 3152
• a: 12.9826 ± 0.0002 Å
• b: 13.6178 ± 0.0003 Å
• c: 15.4017 ± 0.0005 Å
• α: 81.2257 ± 0.0008°
• β: 68.2423 ± 0.001°
• γ: 64.6175 ± 0.0013°
• Cell volume: 2284.76 ± 0.1 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No