Information card for entry 4087176

Structure parameters

• Formula: C82 H104 N4 O4 U2
• Calculated formula: C82 H104 N4 O4 U2
• SMILES: [c]1([c]2([c]3([c]4([c]51C)C)C)C)(C)[U]234516789%10([c]2([c]7([c]8([c]9([c]2%10C)C)C)C)C)[n]2ccccc2C2=C[C@@H]3[C@@H]([C@H](N12)[C@H]1N2[U]45789%10%11%12%13([c]%14([c]5([c]7([c]8([c]9%14C)C)C)C)C)([c]5([c]%10([c]%11([c]%12([c]5%13C)C)C)C)C)[n]5ccccc5C2=C[C@@H]3[C@@H]1CC(=C(O4)OC)C)CC(=C(O6)OC)C.c1ccccc1.c1ccccc1.[c]1([c]2([c]3([c]4([c]51C)C)C)C)(C)[U]234516789%10([c]2([c]7([c]8([c]9([c]2%10C)C)C)C)C)[n]2ccccc2C2=C[C@H]3[C@H]([C@@H](N12)[C@@H]1N2[U]45789%10%11%12%13([c]%14([c]5([c]7([c]8([c]9%14C)C)C)C)C)([c]5([c]%10([c]%11([c]%12([c]5%13C)C)C)C)C)[n]5ccccc5C2=C[C@H]3[C@H]1CC(=C(O4)OC)C)CC(=C(O6)OC)C.c1ccccc1.c1ccccc1
• Title of publication: Small-Molecule Activation Mediated by a Uranium Bipyridyl Metallocene
• Authors of publication: Zhang, Lei; Zhang, Congcong; Hou, Guohua; Zi, Guofu; Walter, Marc D.
• Journal of publication: Organometallics
• Year of publication: 2017
• a: 11.7962 ± 0.0003 Å
• b: 16.9274 ± 0.0005 Å
• c: 36.1586 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7220.1 ± 0.4 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No