Information card for entry 4067537

Structure parameters

• Formula: C54 H60 N2 O3 U
• Calculated formula: C54 H60 N2 O3 U
• SMILES: [U]123456789%10(OC(=[N]1c1ccccc1)C#Cc1ccccc1)(OC(=[N]2c1ccccc1)C#Cc1ccccc1)([c]1([c]3([c]4([c]5([c]61C)C)C)C)C)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C.O(CC)CC
• Title of publication: Insertion Reactivity of CO2, PhNCO, Me3CC≡N, and Me3CN≡C with the Uranium−Alkynyl Bonds in (C5Me5)2U(C≡CPh)2
• Authors of publication: Evans, William J.; Walensky, Justin R.; Ziller, Joseph W.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 4
• Pages of publication: 945
• a: 12.06 ± 0.002 Å
• b: 12.865 ± 0.002 Å
• c: 15.663 ± 0.003 Å
• α: 76.5252 ± 0.0019°
• β: 76.984 ± 0.0019°
• γ: 81.9283 ± 0.0018°
• Cell volume: 2292.6 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0274
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No