Information card for entry 4309260

Structure parameters

• Formula: C9 H12 N O5 Re S
• Calculated formula: C9 H12 N O5 Re S
• SMILES: C(#[O])[Re]12(C#[O])(C#[O])[NH2][C@@H](C[S]2CCC)C(=O)O1
• 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: 31.371 ± 0.002 Å
• b: 6.1718 ± 0.0004 Å
• c: 29.357 ± 0.002 Å
• α: 90°
• β: 117.122 ± 0.003°
• γ: 90°
• Cell volume: 5058.9 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0551
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No