Information card for entry 1558130

Structure parameters

• Chemical name: catnea-[bis(?-terephthalato)uranium tetrahydrate]
• Formula: C16 H8 O12 U
• Calculated formula: C16 H8 O12 U
• Title of publication: Self-Adjusting Binding Pockets Enhance H2 and CH4 Adsorption in a Uranium-Based Metal‒Organic Framework
• Authors of publication: Halter, Dominik P.; Klein, Ryan A.; Boreen, Michael; Trump, Benjamin A.; Brown, Craig M.; Long, Jeffrey R.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 17.7447 ± 0.0017 Å
• b: 12.5982 ± 0.0012 Å
• c: 9.2934 ± 0.0008 Å
• α: 90°
• β: 114.702 ± 0.004°
• γ: 90°
• Cell volume: 1887.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0667
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No