Information card for entry 7708900

Structure parameters

• Formula: C84 H74 Cl4 Cu F5 N2 O2
• Calculated formula: C84 H74 Cl4 Cu F5 N2 O2
• SMILES: [Cu](OC(=O)c1c(F)c(F)c(F)c(F)c1F)=C1N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1.ClCCl.ClCCl.CCCCCC
• Title of publication: Straightforward synthesis of [Cu(NHC)(alkynyl)] and [Cu(NHC)(thiolato)] complexes (NHC = N-heterocyclic carbene).
• Authors of publication: Ibni Hashim, Ishfaq; Scattolin, Thomas; Tzouras, Nikolaos V.; Bourda, Laurens; Van Hecke, Kristof; Ritacco, Ida; Caporaso, Lucia; Cavallo, Luigi; Nolan, Steven P.; Cazin, Catherine S. J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 51
• Journal issue: 1
• Pages of publication: 231 - 240
• a: 16.1936 ± 0.0002 Å
• b: 24.2823 ± 0.0002 Å
• c: 18.3609 ± 0.0002 Å
• α: 90°
• β: 92.918 ± 0.001°
• γ: 90°
• Cell volume: 7210.47 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.1011
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1948
• Weighted residual factors for all reflections included in the refinement: 0.2181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No