Information card for entry 4111316

Structure parameters

• Formula: C180 H148 I2 K6 N12 O24 U4
• Calculated formula: C180 H148 I2 K6 N12 O24 U4
• SMILES: [U]123456[O]7[K]89%10%11%12([O]%13[U]%14%15%16%17%18[O]%19=C(c%20ccccc%20)C=C([O]%14[K]%14([O]%15=C(C=C%13c%13ccccc%13)c%13ccccc%13)([n]%13ccccc%13)([n]%13ccccc%13)[O]%13%18[U]%15%18%20%21([O]%22[K]%23%19%13([O]3=C(C=C([O]2[K]([O]1=C(C=C7c1ccccc1)c1ccccc1)([n]1ccccc1)([n]1ccccc1)O%17)c1ccccc1)c1ccccc1)([O]48%16)([O]1[U]234([O]%10=C(c7ccccc7)C=C([O]2[K]([O]=5)([O]3=C(C=C1c1ccccc1)c1ccccc1)([n]1ccccc1)([n]1ccccc1)[O]6%124)c1ccccc1)([O]%11%21%23)=[O][K]([O]%15=C(C=C%22c1ccccc1)c1ccccc1)([O]%18=C(c1ccccc1)C=C([O]9%20)c1ccccc1)([n]1ccccc1)[n]1ccccc1)[n]1ccccc1)=[O]%14)c1ccccc1)[n]1ccccc1.[I-].n1ccccc1.[I-].n1ccccc1
• Title of publication: Isolation of a Tetrameric Cation-Cation Complex of Pentavalent Uranyl
• Authors of publication: Fabien Burdet; Jacques Pécaut; Marinella Mazzanti
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 16512 - 16513
• a: 16.674 ± 0.005 Å
• b: 16.969 ± 0.006 Å
• c: 17.087 ± 0.006 Å
• α: 63.155 ± 0.008°
• β: 87.8 ± 0.011°
• γ: 77.837 ± 0.014°
• Cell volume: 4208 ± 2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1138
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.194
• Weighted residual factors for all reflections included in the refinement: 0.2267
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No