Information card for entry 4312207

Structure parameters

• Formula: C53 H49 N11 O2 U
• Calculated formula: C53 H49 N11 O2 U
• SMILES: [U]123(=O)(=O)([N]4=Cc5n1c(cc5)C(C)(C)c1n2c(cc1)C=[N]3c1ccccc1N=Cc1[nH]c(cc1)C(C)(C)c1[nH]c(cc1)C=Nc1ccccc41)[n]1ccccc1.n1ccccc1.n1ccccc1
• Title of publication: Uranyl Complexation by a Schiff-Base, Polypyrrolic Macrocycle
• Authors of publication: Polly L. Arnold; Alexander J. Blake; Claire Wilson; Jason B. Love
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 8206 - 8208
• a: 10.705 ± 0.002 Å
• b: 11.453 ± 0.002 Å
• c: 20.445 ± 0.004 Å
• α: 87.829 ± 0.003°
• β: 77.957 ± 0.003°
• γ: 74.044 ± 0.003°
• Cell volume: 2356.5 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1039
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 0.803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No