Information card for entry 7239996

Structure parameters

• Formula: C44 H22 O16.3 U0.27 Zr3
• Calculated formula: C44 H22 O16.3 U0.268 Zr3
• Title of publication: Single crystal structure and photocatalytic behavior of grafted uranyl on the Zr-node of a pyrene-based metal‒organic framework
• Authors of publication: Knapp, Julia G.; Zhang, Xuan; Elkin, Tatyana; Wolfsberg, Laura E.; Hanna, Sylvia L.; Son, Florencia A.; Scott, Brian L.; Farha, Omar K.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 39.5261 ± 0.0003 Å
• b: 39.5261 ± 0.0003 Å
• c: 16.5278 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 22362.2 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 191
• Hermann-Mauguin space group symbol: P 6/m m m
• Hall space group symbol: -P 6 2
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1863
• Weighted residual factors for all reflections included in the refinement: 0.1916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No