Information card for entry 4088400

Structure parameters

• Formula: C84 H77.5 K N12 Ni4 O25.5 S4
• Calculated formula: C84 H77.5 K N12 Ni4 O25.5 S4
• Title of publication: A Transmetalation Reaction Enables the Synthesis of [¹⁸F]5-Fluorouracil from [¹⁸F]Fluoride for Human PET Imaging.
• Authors of publication: Hoover, Andrew J.; Lazari, Mark; Ren, Hong; Narayanam, Maruthi Kumar; Murphy, Jennifer M.; van Dam, R. Michael; Hooker, Jacob M.; Ritter, Tobias
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 7
• Pages of publication: 1008 - 1014
• a: 16.705 ± 0.003 Å
• b: 16.794 ± 0.003 Å
• c: 18.748 ± 0.004 Å
• α: 86.637 ± 0.004°
• β: 66.457 ± 0.004°
• γ: 68.899 ± 0.004°
• Cell volume: 4476.2 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1557
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1666
• Weighted residual factors for all reflections included in the refinement: 0.1811
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No