Information card for entry 1576740

Structure parameters

• Chemical name: [Cu(IMesC^N^C)(PA)]
• Formula: C82 H82 Cu2 N12
• Calculated formula: C82 H82 Cu2 N12
• Title of publication: Metal ligand cooperativity in the direct carboxylation and esterification of terminal alkynes by Cu-CNC complexes bearing 2,6-lutidine linkers.
• Authors of publication: Back, Nick; Guthrie, Emylie; Zhu, Chengxu; de Visser, Sam P.; Tahsini, Laleh
• Journal of publication: Chemical science
• Year of publication: 2026
• Journal volume: 17
• Journal issue: 4
• Pages of publication: 2087 - 2101
• a: 8.3559 ± 0.0004 Å
• b: 11.2732 ± 0.0006 Å
• c: 19.0233 ± 0.0008 Å
• α: 90.952 ± 0.002°
• β: 94.577 ± 0.002°
• γ: 95.28 ± 0.002°
• Cell volume: 1778.14 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No