Information card for entry 1557509

Structure parameters

• Formula: C53 H31 Cu2 N O12
• Calculated formula: C53 H31 Cu2 N O12
• Title of publication: On/off porosity switching and post-assembly modifications of Cu4L4 metal‒organic polyhedra
• Authors of publication: Bloch, Witold M.; Babarao, Ravichandar; Schneider, Matthew L.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 14
• Pages of publication: 3664 - 3671
• a: 25.8186 ± 0.0007 Å
• b: 22.6806 ± 0.0006 Å
• c: 27.2079 ± 0.0006 Å
• α: 90°
• β: 109.69 ± 0.003°
• γ: 90°
• Cell volume: 15000.9 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: I 1 2/m 1
• Hall space group symbol: -I 2y
• Residual factor for all reflections: 0.1244
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.2011
• Weighted residual factors for all reflections included in the refinement: 0.2289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No