Information card for entry 4038105

Structure parameters

• Formula: C50 H66 B Cu F4 N6
• Calculated formula: C50 H66 B Cu F4 N6
• SMILES: [Cu](c1[n+](nn(c1c1ccc(cc1)C(C)(C)C)C)c1c(cccc1C(C)C)C(C)C)c1[n+](nn(c1c1ccc(cc1)C(C)(C)C)C)c1c(cccc1C(C)C)C(C)C.[B](F)(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: 14.58 ± 0.006 Å
• b: 21.854 ± 0.01 Å
• c: 15.012 ± 0.007 Å
• α: 90°
• β: 94.439 ± 0.008°
• γ: 90°
• Cell volume: 4769 ± 4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.1081
• Residual factor for significantly intense reflections: 0.0939
• Weighted residual factors for significantly intense reflections: 0.2495
• Weighted residual factors for all reflections included in the refinement: 0.2634
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No