Information card for entry 4318037

Structure parameters

• Formula: C16 H28 N6 O12 Re2 S2
• Calculated formula: C16 H28 N6 O12 Re2 S2
• SMILES: O=[Re]1234SCCN1C(=O)C[NH]2CC(NCC(=O)O[Re]125(N(CCS5)C(=O)C[NH]1CC(NCC(=O)O4)=[O]2)=O)=[O]3.O.O
• Title of publication: New N3S Donor Ligand Small Peptide Analogues of the N-Mercaptoacetyl-glycylglycylglycine Ligand in the Clinically Used Tc-99m Renal Imaging Agent: Evidence for Unusual Amide Oxygen Coordination by Two New Ligands
• Authors of publication: Malgorzata Lipowska; Lory Hansen; Xiaolong Xu; Patricia A. Marzilli; Andrew Taylor,; Luigi G. Marzilli
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 3032 - 3041
• a: 8.7978 ± 0.0017 Å
• b: 10.526 ± 0.002 Å
• c: 13.427 ± 0.003 Å
• α: 90°
• β: 95.243 ± 0.004°
• γ: 90°
• Cell volume: 1238.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0564
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.285
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No