Information card for entry 1560239

Structure parameters

• Formula: C50 H52 Br2 N4 O12
• Calculated formula: C50 H52 Br2 N4 O12
• Title of publication: Translational dynamics of a non-degenerate molecular shuttle imbedded in a zirconium metal‒organic framework
• Authors of publication: Wilson, Benjamin H.; Abdulla, Louae M.; Schurko, Robert W.; Loeb, Stephen J.
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 3944 - 3951
• a: 19.889 ± 0.005 Å
• b: 18.209 ± 0.004 Å
• c: 33.691 ± 0.007 Å
• α: 90°
• β: 105.93 ± 0.02°
• γ: 90°
• Cell volume: 11733 ± 5 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2789
• Residual factor for significantly intense reflections: 0.2005
• Weighted residual factors for significantly intense reflections: 0.4848
• Weighted residual factors for all reflections included in the refinement: 0.5352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.35
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No