Information card for entry 4347954

Structure parameters

• Formula: C16 H20 Cl2 N4 O2 U
• Calculated formula: C16 H20 Cl2 N4 O2 U
• SMILES: c12cccc3CN(C)Cc4cccc(CN(C)C2)[n]4[U]([n]13)(=O)(Cl)(=O)Cl
• Title of publication: Perturbation of the O-U-O Angle in Uranyl by Coordination to a 12-Membered Macrocycle.
• Authors of publication: Pedrick, Elizabeth A.; Schultz, Jason W.; Wu, Guang; Mirica, Liviu M.; Hayton, Trevor W.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 5693 - 5701
• a: 9.434 ± 0.002 Å
• b: 14.676 ± 0.003 Å
• c: 13.464 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1864.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0719
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No