Information card for entry 7130333

Structure parameters

• Formula: C71 H101 Al Cu N2 O2 P
• Calculated formula: C71 H101 Al Cu N2 O2 P
• Title of publication: Alkyne insertion into Cu–Al bonds and selective functionalization to form copper acyl compounds
• Authors of publication: McManus, Caitilín; Crumpton, Agamemnon E.; Aldridge, Simon
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 12.1884 ± 0.0002 Å
• b: 17.4389 ± 0.0004 Å
• c: 19.4541 ± 0.0005 Å
• α: 71.108 ± 0.002°
• β: 79.692 ± 0.002°
• γ: 80.746 ± 0.002°
• Cell volume: 3825.54 ± 0.15 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0475
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No