Information card for entry 1560031

Structure parameters

• Common name: 1
• Chemical name: 1
• Formula: C52 H96 O Si8 U2
• Calculated formula: C52 H96 O Si8 U2
• SMILES: [U]123456789%10([CH]%11=[CH]%10[CH]2=[CH]3[CH]8=[CH]1[CH]6=[CH]5%11)([C]1([Si](C)(C)C)=[C]4([Si](C)(C)C)[C]9([Si](C)(C)C)=[C]71[Si](C)(C)C)[O]1CCCC1.[U]123456789%10([CH]%11=[CH]7[CH]8=[CH]9[CH]4=[CH]2[CH]%10=[CH]1%11)[C]1([Si](C)(C)C)=[C]3([Si](C)(C)C)[C]6([Si](C)(C)C)=[C]51[Si](C)(C)C
• Title of publication: Synthesis, bonding properties and ether activation reactivity of cyclobutadienyl-ligated hybrid uranocenes
• Authors of publication: Tsoureas, Nikolaos; Mansikkamäki, Akseli; Layfield, Richard A.
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 2948 - 2954
• a: 10.5444 ± 0.0003 Å
• b: 18.4631 ± 0.0004 Å
• c: 31.5083 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6134.1 ± 0.3 ų
• Cell temperature: 99.9 ± 0.6 K
• Ambient diffraction temperature: 99.9 ± 0.6 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No