Information card for entry 4121594

Structure parameters

• Formula: C25 H25 N7 O12 U2
• Calculated formula: C25 H25 N7 O12 U2
• SMILES: [U]12(=O)([n]3ccccc3)([n]3ccccc3)(ON(=O)=[O]2)(=O)[O]2[U]3([n]4ccccc4)([n]4ccccc4)(ON(=O)=[O]3)(=O)(=O)[O]12.c1ncccc1
• Title of publication: Photochemical water oxidation and origin of nonaqueous uranyl peroxide complexes.
• Authors of publication: McGrail, Brendan T.; Pianowski, Laura S.; Burns, Peter C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 13
• Pages of publication: 4797 - 4800
• a: 16.2231 ± 0.0013 Å
• b: 15.0073 ± 0.0013 Å
• c: 13.9043 ± 0.0012 Å
• α: 90°
• β: 104.265 ± 0.002°
• γ: 90°
• Cell volume: 3280.8 ± 0.5 ų
• Cell temperature: 265 ± 2 K
• Ambient diffraction temperature: 265 ± 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: 0.115
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No