Information card for entry 7230957

Structure parameters

• Formula: C14 H8 Br2 O6 U
• Calculated formula: C14 H8 Br2 O6 U
• Title of publication: Probing hydrogen and halogen-oxo interactions in uranyl coordination polymers: a combined crystallographic and computational study
• Authors of publication: Carter, Korey P.; Kalaj, Mark; Kerridge, Andrew; Cahill, Christopher L.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 34
• Pages of publication: 4916
• a: 5.1074 ± 0.0004 Å
• b: 17.6516 ± 0.0015 Å
• c: 9.0688 ± 0.0008 Å
• α: 90°
• β: 94.061 ± 0.009°
• γ: 90°
• Cell volume: 815.53 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0325
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No