Information card for entry 4307465

Structure parameters

• Formula: C9 H13 N2 O8 Re S
• Calculated formula: C9 H13 N2 O8 Re S
• SMILES: [Re]12(C#[O])(C#[O])(C#[O])[NH2][C@@H](C[S]2C[C@@H](C(=O)[O-])[NH2]1)C(=O)O.O.[Re]12(C#[O])(C#[O])(C#[O])[NH2][C@H](C[S]2C[C@H](C(=O)[O-])[NH2]1)C(=O)O.O
• Title of publication: Rhenium Analogues of Promising Renal Imaging Agents with a {99mTc(CO)3}+ Core Bound to Cysteine-Derived Dipeptides, Including Lanthionine
• Authors of publication: Haiyang He; Malgorzata Lipowska; Xiaolong Xu; Andrew T. Taylor; Luigi G. Marzilli
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 3385 - 3394
• a: 8.0524 ± 0.0003 Å
• b: 8.5267 ± 0.0003 Å
• c: 10.97 ± 0.0004 Å
• α: 77.872 ± 0.002°
• β: 78.388 ± 0.002°
• γ: 73.174 ± 0.002°
• Cell volume: 696.88 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No