Information card for entry 1568509

Structure parameters

• Formula: C86 H96 O6 U2
• Calculated formula: C86 H96 O6 U2
• SMILES: [U]123456789([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)C)([c]1([c]5([c]6([c]7([c]18C)C)C)C)C)OC1=C(O[U]2345678%10([c]%11([c]5([c]2([c]3([c]4%11C)C)C)C)C)([c]2([c]%10([c]6([c]7([c]28C)C)C)C)C)OC2=C(O9)C(=O)C2(c2ccccc2)c2ccccc2)C(=O)C1(c1ccccc1)c1ccccc1.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Isolation of C1 through C4 derivatives from CO using heteroleptic uranium(iii) metallocene aryloxide complexes
• Authors of publication: Ward, Robert J.; Rosal, Iker del; Kelley, Steven P.; Maron, Laurent; Walensky, Justin R.
• Journal of publication: Chemical Science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 2024 - 2032
• a: 17.9293 ± 0.0018 Å
• b: 10.2778 ± 0.001 Å
• c: 19.647 ± 0.002 Å
• α: 90°
• β: 101.133 ± 0.0017°
• γ: 90°
• Cell volume: 3552.3 ± 0.6 ų
• Cell temperature: 220 K
• Ambient diffraction temperature: 220 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No