Information card for entry 1572445

Structure parameters

• Formula: C86 H104 Cu4 Li4 O32 Si12
• Calculated formula: C86 H104 Cu4 Li4 O32 Si12
• SMILES: [Cu]123[O]4[Si]5(O[Si]6(O[Si]7(O[Si]8(O[Si]9(O[Si]%10(O[Si]%11(O[Si](O[Si](O[Si]%12(O[Si]%13(O[Si](O5)([O]5[Cu]%14([O]8[Li]5([OH]CC)[OH]CC)[O]9[Cu]5([O]%10[Li]([OH]CC)([OH]CC)[O]%125)[O]%13%14)c5ccccc5)c5ccccc5)c5ccccc5)([O]3[Li]4([OH]CC)[OH]CC)c3ccccc3)([O]2[Cu]2([O]16)[O]7[Li]([O]%112)([OH]CC)[OH]CC)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.[Cu]123[O]4[Si]5(O[Si]6(O[Si]7(O[Si]8(O[Si]9(O[Si]%10(O[Si]%11(O[Si](O[Si](O[Si]%12(O[Si]%13(O[Si](O5)([O]5[Cu]%14([O]8[Li]5([OH2])[OH]CC)[O]9[Cu]5([O]%10[Li]([OH]CC)([OH]CC)[O]%125)[O]%13%14)c5ccccc5)c5ccccc5)c5ccccc5)([O]3[Li]4([OH2])[OH]CC)c3ccccc3)([O]2[Cu]2([O]16)[O]7[Li]([O]%112)([OH]CC)[OH]CC)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Rational (supra)molecular design and catalytic activity of cage-like Cu₄-based phenylsilsesquioxanes.
• Authors of publication: Zueva, Anna Y.; Bilyachenko, Alexey N.; Khrustalev, Victor N.; Shul'pina, Lidia S.; Ikonnikov, Nikolay S.; Dorovatovskii, Pavel V.; Shubina, Elena S.; Ragimov, Karim; Lobanov, Nikolai N.; Sun, Di
• Journal of publication: Nanoscale
• Year of publication: 2024
• Journal volume: 16
• Journal issue: 39
• Pages of publication: 18389 - 18398
• a: 27.2908 ± 0.0004 Å
• b: 12.83961 ± 0.00018 Å
• c: 28.6407 ± 0.0004 Å
• α: 90°
• β: 94.7195 ± 0.0014°
• γ: 90°
• Cell volume: 10001.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No