Information card for entry 4318036

Structure parameters

• Formula: C8 H15 Cl N3 O6 Re S
• Calculated formula: C8 H15 Cl N3 O6 Re S
• SMILES: [Re]123(Cl)(N(C(=O)CS3)CC[NH]1CC(NCC(=O)O)=[O]2)=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: 7.771 ± 0.002 Å
• b: 11.105 ± 0.002 Å
• c: 16.575 ± 0.003 Å
• α: 90°
• β: 101.23 ± 0.03°
• γ: 90°
• Cell volume: 1403 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• 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: 0.0194
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for all reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0445
• Goodness-of-fit parameter for all reflections: 1.089
• Goodness-of-fit parameter for significantly intense reflections: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No