Information card for entry 4128610

Structure parameters

• Formula: C102 H90 Br6 F6 N1.5 Np18 O78
• Calculated formula: C51 Br2.4 F3 Np9 O39
• Title of publication: In Situ Formation of Unprecedented Neptunium-Oxide Wheel Clusters Stabilized in a Metal-Organic Framework.
• Authors of publication: Gilson, Sara E.; Li, Peng; Szymanowski, Jennifer E. S.; White, Jacob; Ray, Debmalya; Gagliardi, Laura; Farha, Omar K.; Burns, Peter C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 30
• Pages of publication: 11842 - 11846
• a: 20.525 ± 0.003 Å
• b: 20.525 ± 0.003 Å
• c: 18.668 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6810.7 ± 1.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 175
• Hermann-Mauguin space group symbol: P 6/m
• Hall space group symbol: -P 6
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1739
• Weighted residual factors for all reflections included in the refinement: 0.198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No