Information card for entry 1572454

Structure parameters

• Formula: C102 H120 Cu4 K4 O34 Si12
• Calculated formula: C102 H120 Cu4 K4 O34 Si12
• SMILES: [Cu]123[O]4[K]56([O]=C(C)C)([O]=C(C)C)[O]7[Si]8(O[Si]([O]9[K]%10%11([O]%12[Si]%13(O[Si]%14([O]%15[Si]%16([O]%17[Si]%18(O[Si]%19([O]%20[K]%21%22([O]([Si]4(O[Si]4([O]%21[Cu]%21([O]%18%22)[O]%16[Cu]([O]%10%14)([O]8%11)[O]%21[Si]7([O]54)c4ccccc4)c4ccccc4)c4ccccc4)[Si]%20([O]1[Cu]1([O]%19[K]%15%17([O]%131)([O]=C(C)C)[O]=C(C)C)[O]2[Si]9%12c1ccccc1)c1ccccc1)([O]=C(C)C)[O]=C(C)C)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)([O]=C(C)C)[O]=C(C)C)([O]36)c1ccccc1)c1ccccc1.O=C(C)C.O=C(C)C
• 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: 30.9509 ± 0.0003 Å
• b: 12.2263 ± 0.00013 Å
• c: 34.6851 ± 0.0004 Å
• α: 90°
• β: 111.938 ± 0.0014°
• γ: 90°
• Cell volume: 12174.9 ± 0.3 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: 0.0663
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No