Information card for entry 4342080

Structure parameters

• Formula: C14 H9 N2 O5 Re
• Calculated formula: C14 H9 N2 O5 Re
• SMILES: [Re]1(OC(=O)c2[n]1cccc2)([n]1ccccc1)(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: 6.2056 ± 0.0005 Å
• b: 24.944 ± 0.002 Å
• c: 9.3402 ± 0.0008 Å
• α: 90°
• β: 96.47 ± 0.001°
• γ: 90°
• Cell volume: 1436.6 ± 0.2 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: 0.0179
• Residual factor for significantly intense reflections: 0.0157
• Weighted residual factors for significantly intense reflections: 0.031
• Weighted residual factors for all reflections included in the refinement: 0.0316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No