Information card for entry 7711017

Structure parameters

• Formula: C85.5 H68.5 Cl4.5 Cu N2 O2
• Calculated formula: C84 H67 Cu N2 O2
• SMILES: N1(C=CN(C1=[Cu]1OC(=CC(=[O]1)c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1
• 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: 13.3647 ± 0.0002 Å
• b: 24.9607 ± 0.0004 Å
• c: 21.288 ± 0.0004 Å
• α: 90°
• β: 105.635 ± 0.002°
• γ: 90°
• Cell volume: 6838.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0591
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No