Information card for entry 4309258

Structure parameters

• Formula: C16 H18 N2 O15 Re2 S2
• Calculated formula: C16 H18 N2 O15 Re2 S2
• SMILES: [Re]12([S](C[C@@H](C(=O)O)[NH2]1)CC(=O)O2)(C#[O])(C#[O])C#[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: 7.3324 ± 0.0001 Å
• b: 21.4514 ± 0.0003 Å
• c: 7.4827 ± 0.0001 Å
• α: 90°
• β: 100.619 ± 0.001°
• γ: 90°
• Cell volume: 1156.8 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No