Information card for entry 4309257

Structure parameters

• Formula: C16 H18 N2 O15 Re2 S2
• Calculated formula: C16 H16 N2 O15 Re2 S2
• SMILES: C(#[O])[Re]12(C#[O])(C#[O])[NH2][C@@H](C[S]2CC(=O)O1)C(=O)O.O
• Title of publication: Re(CO)3 Complexes Synthesized via an Improved Preparation of Aqueous fac-[Re(CO)3(H2O)3]+ as an Aid in Assessing 99mTc Imaging Agents. Structural Characterization and Solution Behavior of Complexes with Thioether-Bearing Amino Acids as Tridentate Ligands
• Authors of publication: Haiyang He; Malgorzata Lipowska; Xiaolong Xu; Andrew T. Taylor; Maria Carlone; Luigi G. Marzilli
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 5437 - 5446
• a: 12.6341 ± 0.0012 Å
• b: 8.0536 ± 0.0007 Å
• c: 23.669 ± 0.002 Å
• α: 90°
• β: 100.343 ± 0.006°
• γ: 90°
• Cell volume: 2369.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No