Information card for entry 4071378

Structure parameters

• Formula: C78 H72 Cl3 Cu3 P6
• Calculated formula: C78 H72 Cl3 Cu3 P6
• SMILES: [Cu]123[Cl][Cu]([Cl]1)([P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)CC[P]([Cu](Cl)[P](CC[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Copper(I) Diphosphine Catalysts for C−N Bond Formation: Synthesis, Structure, and Ligand Effects
• Authors of publication: Daly, Stephen; Haddow, Mairi F.; Orpen, A. Guy; Rolls, Giles T. A.; Wass, Duncan F.; Wingad, Richard L.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 13
• Pages of publication: 3196
• a: 26.08 ± 0.004 Å
• b: 15.074 ± 0.003 Å
• c: 19.347 ± 0.005 Å
• α: 90°
• β: 109.63 ± 0.03°
• γ: 90°
• Cell volume: 7164 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1069
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.2114
• Weighted residual factors for all reflections included in the refinement: 0.221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No