Information card for entry 4316381

Structure parameters

• Formula: C45 H52 Cu F6 O P5
• Calculated formula: C45 H50 Cu F6 P5
• SMILES: [Cu]12([P](CC(C)(C[P]1(c1ccccc1)c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](CC)CC.[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: 13.0803 ± 0.0006 Å
• b: 16.9559 ± 0.0008 Å
• c: 21.4791 ± 0.001 Å
• α: 90°
• β: 107.349 ± 0.001°
• γ: 90°
• Cell volume: 4547.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0472
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No