Information card for entry 2312308

Structure parameters

• Common name: ZUPI-OOH
• Chemical name: Di-μ-peroxido-bis[tricarbonyl(pyridine)technetium] <i>syn</i>-[Tc~2~(CH~3~O)~2~(NC~5~H~5~)~2~(CO)~6~]
• Formula: C16 H12 N2 O10 Tc2
• Calculated formula: C16 H12 N2 O10 Tc2
• SMILES: [Tc]1([n]2ccccc2)(C#[O])(C#[O])(C#[O])[O]([Tc]([n]2ccccc2)([O]1O)(C#[O])(C#[O])C#[O])O
• Title of publication: X-ray-determined structure of the technetium complex [Tc₂(μ-CO)₂(NC₅H₅)₂(CO)₆] revisited: [Tc₂(μ-OMe)₂(NC₅H₅)₂(CO)₆] as the correct formulation.
• Authors of publication: Zuhayra, Maaz; Lützen, Arne; Ruiz, Miguel A.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 10
• a: 18.116 ± 0.016 Å
• b: 10.359 ± 0.008 Å
• c: 12.148 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2280 ± 3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes