Information card for entry 1574622

Structure parameters

• Formula: C60.5 H112 Al K N2 O7 Si2
• Calculated formula: C60.5 H112 Al K N2 O7 Si2
• Title of publication: Enhancing the nucleophilicity of aluminyl anions: targeting selective C–H activation
• Authors of publication: Kallmeier, Fabian; Nelmes, Gareth R.; McMullin, Claire L.; Edwards, Alison J.; Hicks, Jamie
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 10750 - 10758
• a: 15.8565 ± 0.0003 Å
• b: 22.3423 ± 0.0005 Å
• c: 19.5531 ± 0.0005 Å
• α: 90°
• β: 102.317 ± 0.002°
• γ: 90°
• Cell volume: 6767.6 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 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: 0.1095
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2492
• Weighted residual factors for all reflections included in the refinement: 0.2762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No