Information card for entry 4304499

Structure parameters

• Common name: Re(CO)3Pyacac
• Formula: C13 H12 N O5 Re
• Calculated formula: C13 H12 N O5 Re
• SMILES: CC1=CC(C)=[O][Re](C#[O])(C#[O])(C#[O])([n]2ccccc2)O1
• Title of publication: Metal-Assisted In Situ Formation of a Tridentate Acetylacetone Ligand for Complexation of fac-Re(CO)3+ for Radiopharmaceutical Applications
• Authors of publication: Paul D. Benny; Glenn A. Fugate; Adam O. Barden; Jennifer E. Morley; Elsa Silva-Lopez; Brendan Twamley
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 2240 - 2242
• a: 14.994 ± 0.0007 Å
• b: 6.8687 ± 0.0003 Å
• c: 14.1746 ± 0.0006 Å
• α: 90°
• β: 104.698 ± 0.001°
• γ: 90°
• Cell volume: 1412.06 ± 0.11 ų
• Cell temperature: 86 ± 2 K
• Ambient diffraction temperature: 86 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0158
• Residual factor for significantly intense reflections: 0.0154
• Weighted residual factors for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections included in the refinement: 0.038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No