Information card for entry 7201945

Structure parameters

• Formula: C18 H42 N4 O24 U2
• Calculated formula: C18 H30 N4 O24 U2
• Title of publication: The first crystal structure of an actinide complex of the macrocyclic ligand DOTA: a two-dimensional uranyl‒organic framework
• Authors of publication: Thuéry, Pierre
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 808
• a: 6.7056 ± 0.0003 Å
• b: 18.3989 ± 0.001 Å
• c: 27.453 ± 0.0017 Å
• α: 90°
• β: 92.523 ± 0.004°
• γ: 90°
• Cell volume: 3383.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No