Information card for entry 7130330

Structure parameters

• Formula: C79 H115 Al Cu N2 O P
• Calculated formula: C79 H115 Al Cu N2 O P
• SMILES: [Cu]([P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)/C(=C(\[Al]12[O]3c4c(N1c1c(cccc1C(C)C)C(C)C)cc(cc4C(c1c3c(N2c2c(C(C)C)cccc2C(C)C)cc(c1)C(C)(C)C)(C)C)C(C)(C)C)CC)CC.c1(ccccc1)C.c1(ccccc1)C
• 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: 12.6157 ± 0.0004 Å
• b: 15.1843 ± 0.0005 Å
• c: 20.1243 ± 0.0007 Å
• α: 75.776 ± 0.003°
• β: 78.631 ± 0.003°
• γ: 84.115 ± 0.003°
• Cell volume: 3657.6 ± 0.2 ų
• Cell temperature: 150.03 ± 0.18 K
• Ambient diffraction temperature: 150.03 ± 0.18 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: 0.08
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.1889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No