Information card for entry 4343339

Structure parameters

• Formula: C9 H12 N2 Na O10 Re
• Calculated formula: C9 H12 N2 Na O10 Re
• SMILES: C(#[O])[Re]12(C#[O])(C#[O])OC(=O)C[N]2(CC(=O)O1)CC(=O)N.[Na+].O.O
• Title of publication: Structure and Properties of fac-[Re(I)(CO)3(NTA)](2-) (NTA(3-) = Trianion of Nitrilotriacetic Acid) and fac-[Re(I)(CO)3(L)](n-) Analogues Useful for Assessing the Excellent Renal Clearance of the fac-[(99m)Tc(I)(CO)3(NTA)](2-) Diagnostic Renal Agent.
• Authors of publication: Klenc, Jeffrey; Lipowska, Malgorzata; Abhayawardhana, Pramuditha L.; Taylor, Andrew T.; Marzilli, Luigi G.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 13
• Pages of publication: 6281 - 6290
• a: 13.002 ± 0.004 Å
• b: 15.807 ± 0.005 Å
• c: 17.133 ± 0.007 Å
• α: 68.511 ± 0.006°
• β: 68.084 ± 0.004°
• γ: 78.604 ± 0.004°
• Cell volume: 3032.1 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No