Information card for entry 4345904

Structure parameters

• Formula: C44 H46 N8 O2 U
• Calculated formula: C44 H46 N8 O2 U
• SMILES: c12ccccc1N=C(C=C(Nc1ccccc1N1[U]3([N]2=C(C=C1C)C)(=O)(N1c2ccccc2N=C(C)C=C(Nc2ccccc2[N]3=C(C=C1C)C)C)=O)C)C
• 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: 8.538 ± 0.007 Å
• b: 9.684 ± 0.007 Å
• c: 11.786 ± 0.009 Å
• α: 91.799 ± 0.015°
• β: 94.571 ± 0.015°
• γ: 90.844 ± 0.015°
• Cell volume: 970.8 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1252
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.1697
• Weighted residual factors for all reflections included in the refinement: 0.1853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No