Information card for entry 4088401

Structure parameters

• Formula: C39 H41 N7 Ni O6 S
• Calculated formula: C39 H41 N7 Ni O6 S
• 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: 37.9478 ± 0.0015 Å
• b: 9.6576 ± 0.0004 Å
• c: 20.4981 ± 0.0008 Å
• α: 90°
• β: 95.0533 ± 0.0013°
• γ: 90°
• Cell volume: 7483 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0869
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No