Information card for entry 1574619

Structure parameters

• Formula: C94 H152 Al2 K2 N4 O2 Si4
• Calculated formula: C94 H152 Al2 K2 N4 O2 Si4
• SMILES: c12c3cc(cc1C(c1cc(cc4N([AlH](N3[Si](C(C)C)(C(C)C)C(C)C)([O]2c14)c1ccc([AlH]23N(c4c5c(cc(c4)C(C)(C)C)C(c4cc(cc(N2[Si](C(C)C)(C(C)C)C(C)C)c4[O]35)C(C)(C)C)(C)C)[Si](C(C)C)(C(C)C)C(C)C)cc1)[Si](C(C)C)(C(C)C)C(C)C)C(C)(C)C)(C)C)C(C)(C)C.[K+].c1ccccc1.[K+]
• 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: 22.4566 ± 0.0003 Å
• b: 18.6939 ± 0.0002 Å
• c: 23.7291 ± 0.0002 Å
• α: 90°
• β: 107.299 ± 0.001°
• γ: 90°
• Cell volume: 9510.91 ± 0.19 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No