Information card for entry 4326883

Structure parameters

• Formula: C63 H63 Fe P3
• Calculated formula: C63 H63 Fe P3
• SMILES: [c]12([c]3([cH]4[c]5([cH]1[Fe]16782345[c]2([cH]1[c]6([cH]7[cH]82)C(c1ccccc1)(c1ccccc1)c1ccccc1)P(C(C)C)C(C)C)C(C)(C)C)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
• Title of publication: Congested Ferrocenyl Polyphosphanes Bearing Electron-Donating or Electron-Withdrawing Phosphanyl Groups: Assessment of Metallocene Conformation from NMR Spin Couplings and Use in Palladium-Catalyzed Chloroarenes Activation
• Authors of publication: Sophal Mom; Matthieu Beaupérin; David Roy; Sylviane Royer; Régine Amardeil; Hélène Cattey; Henri Doucet; Jean-Cyrille Hierso
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 11592 - 11603
• a: 11.4411 ± 0.0002 Å
• b: 14.0636 ± 0.0003 Å
• c: 17.2603 ± 0.0004 Å
• α: 75.3279 ± 0.0008°
• β: 71.2575 ± 0.0008°
• γ: 88.8294 ± 0.0009°
• Cell volume: 2538.57 ± 0.09 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: 0.0582
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No