Information card for entry 4345905

Structure parameters

• Formula: C54 H74 D12 Li2 N6 O4 Si4 U
• Calculated formula: C54 H74 D12 Li2 N6 O4 Si4 U
• SMILES: CC1=[N]23c4ccccc4[N]45=C(C)C=C(C)[N]67[Li]34([O]3CCCC3)[N](C(=C1)C)([Li]2([O]=[U]56(N([Si](C)(C)C)[Si](C)(C)C)(=O)N([Si](C)(C)C)[Si](C)(C)C)[O]1CCCC1)c1ccccc71.c1(c(c([2H])c(c(c1[2H])[2H])[2H])[2H])[2H].c1(c([2H])c(c(c(c1[2H])[2H])[2H])[2H])[2H]
• Title of publication: Uranyl Coordination by the 14-Membered Macrocycle Dibenzotetramethyltetraaza[14]annulene.
• Authors of publication: Pedrick, Elizabeth A.; Assefa, Mikiyas K.; Wakefield, Megan E.; Wu, Guang; Hayton, Trevor W.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 11
• Pages of publication: 6638 - 6644
• a: 24.608 ± 0.014 Å
• b: 19.504 ± 0.012 Å
• c: 12.206 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5858 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.2212
• Residual factor for significantly intense reflections: 0.129
• Weighted residual factors for significantly intense reflections: 0.3079
• Weighted residual factors for all reflections included in the refinement: 0.3594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No