Information card for entry 4312206

Structure parameters

• Formula: C42 H42 N8 O3 U
• Calculated formula: C42 H42 N8 O3 U
• SMILES: [U]123(=O)(=O)([O]4CCCC4)[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
• 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: 10.654 ± 0.003 Å
• b: 33.052 ± 0.011 Å
• c: 11.397 ± 0.004 Å
• α: 90°
• β: 109.18 ± 0.005°
• γ: 90°
• Cell volume: 3791 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0578
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.231
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No