Information card for entry 1550034

Structure parameters

• Formula: C33.5 H41 Cl Cu F3 N4 O3 S
• Calculated formula: C33.5 H41 Cl Cu F3 N4 O3 S
• SMILES: [Cu]12([n]3ccccc3C=[N]1C13CC4CC(C1)CC(C3)C4)[n]1ccccc1C=[N]2C12CC3CC(C1)CC(C2)C3.ClCCl.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: 12.3905 ± 0.0003 Å
• b: 19.0233 ± 0.0005 Å
• c: 14.481 ± 0.0003 Å
• α: 90°
• β: 102.996 ± 0.002°
• γ: 90°
• Cell volume: 3325.86 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.0549
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No