Information card for entry 7717684

Structure parameters

• Formula: C36 H47 Cu F9 N2 O3
• Calculated formula: C33 H40 Cu F9 N2 O3
• Title of publication: [Cu(NHC)(OR)] (R = C(CF₃)₃) complexes for N-H and S-H bond activation and as pre-catalysts in the Chan-Evans-Lam reaction.
• Authors of publication: Ruggiero, Tommaso; Van Hecke, Kristof; Cazin, Catherine S. J.; Nolan, Steven P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 1329 - 1333
• a: 20.4331 ± 0.0004 Å
• b: 19.1734 ± 0.0003 Å
• c: 21.8553 ± 0.0004 Å
• α: 90°
• β: 114.525 ± 0.002°
• γ: 90°
• Cell volume: 7789.8 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No