Information card for entry 4071381

Structure parameters

• Formula: C59 H64 Cl6 Cu4 N2 P4
• Calculated formula: C59 H64 Cl6 Cu4 N2 P4
• SMILES: [Cu]1234[Cu]56([Cu]78([Cu]1([Cl]57)([Cl]3)[P](N([P]8(c1c(cccc1)C)c1c(cccc1)C)C)(c1c(cccc1)C)c1c(cccc1)C)[Cl]6)([Cl]2)[P](N([P]4(c1c(cccc1)C)c1c(cccc1)C)C)(c1c(cccc1)C)c1c(cccc1)C.C(Cl)Cl
• 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: 14.551 ± 0.003 Å
• b: 14.64 ± 0.003 Å
• c: 16.927 ± 0.003 Å
• α: 86.56 ± 0.03°
• β: 79.15 ± 0.03°
• γ: 64.59 ± 0.03°
• Cell volume: 3198 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No