Information card for entry 1550033

Structure parameters

• Formula: C37 H46 B Cl2 Cu F4 N8
• Calculated formula: C37 H46 B Cl2 Cu F4 N8
• 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: 20.808 ± 0.003 Å
• b: 31.071 ± 0.002 Å
• c: 12.2164 ± 0.0011 Å
• α: 90°
• β: 90.694 ± 0.011°
• γ: 90°
• Cell volume: 7897.6 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.2276
• Residual factor for significantly intense reflections: 0.2039
• Weighted residual factors for significantly intense reflections: 0.4806
• Weighted residual factors for all reflections included in the refinement: 0.5109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.855
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No