Information card for entry 1572450

Structure parameters

• Formula: C96 H108 Cu4 Na4 O32 Si12
• Calculated formula: C96 H108 Cu4 Na4 O32 Si12
• Title of publication: Rational (supra)molecular design and catalytic activity of cagelike Cu4-based phenylsilsesquioxanes
• Authors of publication: Zueva, Anna; Bilyachenko, Alexey; Khrustalev, Victor N.; Shul'pina, Lidia S.; Ikonnikov, Nikolay S.; Dorovatovskii, Pavel; Shubina, Elena; Rahimov, Karim G.; Lobanov, Nikolai N.; Sun, Di
• Journal of publication: Nanoscale
• Year of publication: 2024
• a: 43.4569 ± 0.0002 Å
• b: 40.1289 ± 0.0002 Å
• c: 12.69074 ± 0.00009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22131.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0966
• Weighted residual factors for significantly intense reflections: 0.2326
• Weighted residual factors for all reflections included in the refinement: 0.2351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No