Information card for entry 1566761

Structure parameters

• Formula: C82 H140 Al2 K2 N4 O12 Se2 Si4
• Calculated formula: C82 H140 Al2 K2 N4 O12 Se2 Si4
• SMILES: [Se]1[Al]2(N([Si](O[Si](N2c2c(cccc2C(C)C)C(C)C)(C)C)(C)C)c2c(cccc2C(C)C)C(C)C)[O]2[K]3([O]4CCCC4)([O]4CCCC4)([O]4CCCC4)[O](C=12)[K]1([O]2CCCC2)([O]2CCCC2)([O]2CCCC2)[O]2[Al]4([Se]=C2[O]31)N([Si](O[Si](N4c1c(cccc1C(C)C)C(C)C)(C)C)(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Carbon–chalcogen bond formation initiated by [Al(NONDipp)(E)]− anions containing Al–E{16} (E{16} = S, Se) multiple bonds
• Authors of publication: Evans, Matthew J.; Anker, Mathew D.; McMullin, Claire L.; Neale, Samuel E.; Rajabi, Nasir A.; Coles, Martyn P.
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 15.4374 ± 0.0002 Å
• b: 13.47603 ± 0.00018 Å
• c: 22.5971 ± 0.0003 Å
• α: 90°
• β: 93.2318 ± 0.0013°
• γ: 90°
• Cell volume: 4693.51 ± 0.11 ų
• Cell temperature: 119.98 ± 0.1 K
• Ambient diffraction temperature: 119.98 ± 0.1 K
• Number of distinct elements: 8
• 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: 0.0436
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No