Information card for entry 4309259

Structure parameters

• Formula: C8 H10 N O5 Re S
• Calculated formula: C8 H10 N O5 Re S
• SMILES: [Re]12([S](CCC(C(=O)O2)[NH2]1)C)(C#[O])(C#[O])C#[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: 14.1703 ± 0.0002 Å
• b: 7.9202 ± 0.0001 Å
• c: 10.9282 ± 0.0002 Å
• α: 90°
• β: 106.953 ± 0.001°
• γ: 90°
• Cell volume: 1173.19 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0456
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No