Information card for entry 4038107

Structure parameters

• Formula: C33 H41 Cu F3 N3 O3 S
• Calculated formula: C33 H41 Cu F3 N3 O3 S
• SMILES: [Cu]([n]1ccccc1)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Aerobic synthesis of N-sulfonylamidines mediated by N-heterocyclic carbene copper(I) catalysts
• Authors of publication: Lazreg, Faïma; Vasseur, Marie; Slawin, Alexandra M. Z.; Cazin, Catherine S. J.
• Journal of publication: Beilstein Journal of Organic Chemistry
• Year of publication: 2020
• Journal volume: 16
• Pages of publication: 482 - 491
• a: 11.568 ± 0.002 Å
• b: 14.868 ± 0.002 Å
• c: 20.299 ± 0.003 Å
• α: 90°
• β: 103.248 ± 0.003°
• γ: 90°
• Cell volume: 3398.4 ± 0.9 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0495
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No