Information card for entry 1550035

Structure parameters

• Formula: C37 H44 Cu F3 N4 O3 S
• Calculated formula: C37 H44 Cu F3 N4 O3 S
• SMILES: [Cu]12([n]3ccccc3C=[N]1c1c(cccc1C(C)C)C(C)C)[n]1ccccc1C=[N]2c1c(cccc1C(C)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Copper-mediated reduction of azides under seemingly oxidising conditions: catalytic and computational studies
• Authors of publication: Zelenay, Benjamin; Besora, Maria; Monasterio, Zaira; Ventura-Espinosa, David; White, Andrew J. P.; Maseras, Feliu; Díez-González, Silvia
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 22
• Pages of publication: 5763
• a: 9.1002 ± 0.0005 Å
• b: 10.9858 ± 0.0006 Å
• c: 19.3481 ± 0.0007 Å
• α: 89.693 ± 0.004°
• β: 79.192 ± 0.004°
• γ: 82.793 ± 0.004°
• Cell volume: 1884.64 ± 0.16 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No