Information card for entry 4133542

Structure parameters

• Formula: C78 H114 I N2 U
• Calculated formula: C78 H114 I N2 U
• SMILES: I[U](Nc1c(c2c(C(C)C)cc(C(C)C)cc2C(C)C)cccc1c1c(C(C)C)cc(cc1C(C)C)C(C)C)Nc1c(cccc1c1c(cc(C(C)C)cc1C(C)C)C(C)C)c1c(cc(C(C)C)cc1C(C)C)C(C)C.CCCCCC
• Title of publication: Synthesis and Characterization of a Neutral U(II) Arene Sandwich Complex.
• Authors of publication: Billow, Brennan S.; Livesay, Brooke N.; Mokhtarzadeh, Charles C.; McCracken, John; Shores, Matthew P.; Boncella, James M.; Odom, Aaron L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 50
• Pages of publication: 17369 - 17373
• a: 13.3008 ± 0.0015 Å
• b: 15.0013 ± 0.0017 Å
• c: 36.19 ± 0.004 Å
• α: 90°
• β: 94.323 ± 0.001°
• γ: 90°
• Cell volume: 7200.4 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• 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: 0.0464
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No