Information card for entry 4071380

Structure parameters

• Formula: C62 H68 Cl6 Cu2 P4
• Calculated formula: C62 H68 Cl6 Cu2 P4
• SMILES: [Cu]1(Cl)[P](c2c(cccc2)C)(c2c(cccc2)C)C[P]([Cu](Cl)[P](C[P]1(c1c(cccc1)C)c1c(cccc1)C)(c1c(cccc1)C)c1c(cccc1)C)(c1c(cccc1)C)c1c(cccc1)C.ClCCCl.ClCCCl
• 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: 11.886 ± 0.002 Å
• b: 12.866 ± 0.002 Å
• c: 22.334 ± 0.004 Å
• α: 81.31 ± 0.004°
• β: 78.587 ± 0.005°
• γ: 63.626 ± 0.004°
• Cell volume: 2991.7 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1321
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No