Information card for entry 4333227

Structure parameters

• Formula: C14 H17 N4 O4 Re S
• Calculated formula: C14 H17 N4 O4 Re S
• SMILES: [Re]123(SC[C@H](N3C(=O)CN2C(=O)[C@@H]([NH2]1)Cc1ccccc1)C(=O)N)=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: 10.52 ± 0.002 Å
• b: 6.802 ± 0.0014 Å
• c: 11.335 ± 0.002 Å
• α: 90°
• β: 97.84 ± 0.03°
• γ: 90°
• Cell volume: 803.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No