Information card for entry 7130334

Structure parameters

• Formula: C69 H106 Al Cu N2 O2 P
• Calculated formula: C69 H106 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: 13.8505 ± 0.0002 Å
• b: 23.4691 ± 0.0004 Å
• c: 20.3996 ± 0.0003 Å
• α: 90°
• β: 92.351 ± 0.002°
• γ: 90°
• Cell volume: 6625.49 ± 0.18 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0539
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No