Information card for entry 1572448

Structure parameters

• Formula: C92 H108 Cu4 Na4 O32 Si12
• Calculated formula: C92 H108 Cu4 Na4 O32 Si12
• SMILES: [Cu]123[O]4[Si]5([O]6[Si]7(O[Si]8(O[Si]9(O[Si]%10(O[Si]([O]2[Na]([O]17)([O]=C(C)C)[OH]CC)(c1ccccc1)[O]1[Si]2([O]7[Si]%11(O[Si]%12(O[Si]%13(O[Si]%14(O[Si]([O]5[Na]56([O]8[Cu]6([O]9[Cu]8([O]%10[Na]17([O]%128)([O]=C(C)C)[OH]CC)[O]%136)[O]%145)([O]=C(C)C)[OH]CC)([O]1[Cu]4([O]32)[O]%11[Na]1([O]=C(C)C)[OH]CC)c1ccccc1)c1ccccc1)c1ccccc1)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: 39.983 ± 0.004 Å
• b: 12.6858 ± 0.0004 Å
• c: 28.308 ± 0.003 Å
• α: 90°
• β: 132.083 ± 0.016°
• γ: 90°
• Cell volume: 10656 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1523
• Residual factor for significantly intense reflections: 0.1205
• Weighted residual factors for significantly intense reflections: 0.2508
• Weighted residual factors for all reflections included in the refinement: 0.2734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No