Information card for entry 7014035

Structure parameters

• Common name: Tc(i)(water)(1H-imidazole-4-carboxylic acid)(CO)3
• Formula: C7 H5 N2 O6 Tc
• Calculated formula: C7 H5 N2 O6 Tc
• SMILES: [Tc]1(OC(=O)c2[n]1c[nH]c2)([OH2])(C#[O])(C#[O])C#[O]
• Title of publication: A new [2 + 1] mixed ligand concept based on [99(m)Tc(OH2)3(CO)3]+: a basic study.
• Authors of publication: Mundwiler, Stefan; Kündig, Monika; Ortner, Kirstin; Alberto, Roger
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 9
• Pages of publication: 1320 - 1328
• a: 11.7875 ± 0.0009 Å
• b: 7.343 ± 0.0006 Å
• c: 12.8952 ± 0.001 Å
• α: 90°
• β: 114.894 ± 0.008°
• γ: 90°
• Cell volume: 1012.45 ± 0.15 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No