Information card for entry 4321620

Structure parameters

• Formula: C12 H23 N2 O6 Re S2
• Calculated formula: C12 H23 N2 O6 Re S2
• SMILES: [Re]1234(SC(C)(C)[C@H]([NH]2CC[NH]3[C@@H](C(=O)O4)C(S1)(C)C)C(=O)O)=O.O
• Title of publication: Nature of Cysteine-Based Re(V)O(N2S2) Radiopharmaceuticals at Physiological pH Ascertained by Investigation of a New Complex with a MesoN2S2 Ligand Having Carboxyl Groups Anti to the Oxo Group
• Authors of publication: Lory Hansen; Shun Hirota; Xiaolong Xu; Andrew T. Taylor; Luigi G. Marzilli
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 5731 - 5740
• a: 9.75 ± 0.001 Å
• b: 11.413 ± 0.002 Å
• c: 15.657 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1742.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for all reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.0951
• Goodness-of-fit parameter for all reflections: 1.112
• Goodness-of-fit parameter for significantly intense reflections: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No