Information card for entry 7711019

Structure parameters

• Formula: C42 H49 Cu N2 O2
• Calculated formula: C42 H49 Cu N2 O2
• SMILES: [Cu]1(OC(=CC(=[O]1)c1ccccc1)c1ccccc1)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Improved synthetic routes to N-heterocyclic carbene-metal-diketonato complexes of gold and copper
• Authors of publication: Ibni Hashim, Ishfaq; Tzouras, Nikolaos V.; Ma, Xinyuan; Bourda, Laurens; Van Hecke, Kristof; Nolan, Steven P.; Cazin, Catherine S. J.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 14.2453 ± 0.0001 Å
• b: 16.5937 ± 0.0001 Å
• c: 16.2304 ± 0.0001 Å
• α: 90°
• β: 90.727 ± 0.001°
• γ: 90°
• Cell volume: 3836.27 ± 0.04 ų
• Cell temperature: 293.15 ± 0.01 K
• Ambient diffraction temperature: 293.15 ± 0.01 K
• Number of distinct elements: 5
• 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: 0.0505
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No