Information card for entry 4037588

Structure parameters

• Formula: C16 H22 N8 O19 U2
• Calculated formula: C16 H22 N8 O19 U2
• SMILES: C(=[NH2+])(Cc1ccccc1)N[O]1[U]23(=O)(=O)(ON(=[O]2)=O)(ON(=[O]3)=O)[O](NC(=[NH2+])Cc2ccccc2)[U]231(=O)(=O)(ON(=[O]2)=O)ON(=[O]3)=O.O
• Title of publication: Structural and Computational Characterization of a Bridging Zwitterionic-Amidoxime Uranyl Complex.
• Authors of publication: Decato, Daniel A.; Berryman, Orion B.
• Journal of publication: Organic chemistry frontiers : an international journal of organic chemistry
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 1038 - 1043
• a: 14.7408 ± 0.0007 Å
• b: 9.3327 ± 0.0005 Å
• c: 20.6545 ± 0.001 Å
• α: 90°
• β: 94.134 ± 0.002°
• γ: 90°
• Cell volume: 2834.1 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections included in the refinement: 0.0423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No