Information card for entry 4134306

Structure parameters

• Formula: C95.6 H70.57 N4.51 O41.03 Zr6
• Calculated formula: C95.584 H70.56 N4.512 O41.024 Zr6
• Title of publication: Confinement-Driven Photophysics in Cages, Covalent-Organic Frameworks, Metal-Organic Frameworks, and DNA.
• Authors of publication: Dolgopolova, Ekaterina A.; Berseneva, Anna A.; Faillace, Martín S; Ejegbavwo, Otega A.; Leith, Gabrielle A.; Choi, Seok W.; Gregory, Haley N.; Rice, Allison M.; Smith, Mark D.; Chruszcz, Maksymilian; Garashchuk, Sophya; Mythreye, Karthikeyan; Shustova, Natalia B.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 24.0073 ± 0.0012 Å
• b: 24.0073 ± 0.0012 Å
• c: 15.9595 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9198.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 131
• Hermann-Mauguin space group symbol: P 42/m m c
• Hall space group symbol: -P 4c 2
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1685
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No