Information card for entry 4333226

Structure parameters

• Formula: C14 H19 N4 O5 Re S
• Calculated formula: C14 H19 N4 O5 Re S
• SMILES: [Re]123(SC[C@H](N3C(=O)CN2C(=O)[C@@H]([NH2]1)Cc1ccccc1)C(=O)N)=O.O
• Title of publication: MO tripeptide diastereomers (M=99/99mTc, Re): models to identify the structure of 99mTc peptide targeted radiopharmaceuticals.
• Authors of publication: Cantorias, Melchor V.; Howell, Robertha C.; Todaro, Louis; Cyr, John E.; Berndorff, Dietmar; Rogers, Robin D.; Francesconi, Lynn C.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 18
• Pages of publication: 7326 - 7340
• a: 6.634 ± 0.0013 Å
• b: 14.722 ± 0.003 Å
• c: 18.159 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1773.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0542
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No