Information card for entry 1570166

Structure parameters

• Formula: C39 H59 Al O U
• Calculated formula: C39 H59 Al O U
• SMILES: [U]123456789%10([H][Al]%11%12%13%14([H]1)([H]2)[c]1([c]%14([c]%12([c]%11([c]%131C)C)C)C)C)(Oc1c(C)cc(cc1C)C)([c]1([c]7([c]3([c]6([c]81C)C)C)C)C)[c]1([c]5([c]9([c]4([c]%101C)C)C)C)C
• Title of publication: Cooperative dihydrogen activation with unsupported uranium-metal bonds and characterization of a terminal U(iv) hydride.
• Authors of publication: Ward, Robert J.; Rungthanaphatsophon, Pokpong; Huang, Patrick; Kelley, Steven P.; Walensky, Justin R.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 43
• Pages of publication: 12255 - 12263
• a: 9.607 ± 0.0004 Å
• b: 11.8205 ± 0.0005 Å
• c: 16.2324 ± 0.0006 Å
• α: 96.772 ± 0.002°
• β: 97.569 ± 0.002°
• γ: 99.253 ± 0.002°
• Cell volume: 1785.19 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections included in the refinement: 0.0529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No