Information card for entry 4342082

Structure parameters

• Formula: C16 H11 N O6 Re
• Calculated formula: C15 H11 N2 O6 Re
• SMILES: [Re]1(OC(=O)c2[n]1cccc2)([n]1ccc(OC)cc1)(C#[O])(C#[O])C#[O]
• Title of publication: Influence of Functionalized Pyridine Ligands on the Radio/Chemical Behavior of [M(I)(CO)3](+) (M = Re and (99m)Tc) 2 + 1 Complexes.
• Authors of publication: Hayes, Thomas R.; Lyon, Patrice A.; Barnes, Charles L.; Trabue, Steven; Benny, Paul D.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 1528 - 1534
• a: 17.7074 ± 0.0015 Å
• b: 12.8422 ± 0.0011 Å
• c: 14.2119 ± 0.0012 Å
• α: 90°
• β: 106.46 ± 0.001°
• γ: 90°
• Cell volume: 3099.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0231
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections included in the refinement: 0.0387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No