Information card for entry 1572446

Structure parameters

• Formula: C88 H108 Cu4 Na4 O32 Si12
• Calculated formula: C88 H108 Cu4 Na4 O32 Si12
• SMILES: [Cu]123[O]4[Si]5(O[Si]6([O]7[Na]84([OH]CC)[O]4[Si]9(O[Si](O[Si]%10(O[Si]%11(O[Si]%12([O]%13[Si]%14([O]%15[Si](O[Si]%16(O[Si](O5)([O]1[Cu]1([O]%16[Na]%13%15([O]%111)[OH]CC)[O]2%10)c1ccccc1)c1ccccc1)([O]1[Cu]2([O]6[Na]1([OH]CC)[OH]CC)[O]%14[Cu]1([O]%12[Na]([O]91)([OH]CC)[OH]CC)[O]2[Si]74c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)([O]38)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.OCC.OCC
• 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: 21.04564 ± 0.00012 Å
• b: 19.44883 ± 0.00009 Å
• c: 12.70519 ± 0.00007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5200.4 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No