Information card for entry 4316384

Structure parameters

• Formula: C52 H52 Cu F6 Fe P5
• Calculated formula: C52 H52 Cu F6 Fe P5
• SMILES: CC12C[P](c3ccccc3)(c3ccccc3)[Cu]([P](C1)(c1ccccc1)c1ccccc1)([P](C2)(c1ccccc1)c1ccccc1)[PH2]C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis and Structure of Intermediates in Copper-Catalyzed Alkylation of Diphenylphosphine
• Authors of publication: Matthew F. Cain; Russell P. Hughes; David S. Glueck; James A. Golen; Curtis E. Moore; Arnold L. Rheingold
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 7650 - 7662
• a: 11.866 ± 0.003 Å
• b: 32.018 ± 0.009 Å
• c: 12.795 ± 0.003 Å
• α: 90°
• β: 98.794 ± 0.006°
• γ: 90°
• Cell volume: 4804 ± 2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No