Information card for entry 4333228

Structure parameters

• Formula: C18 H30 N5 O6 Re S
• Calculated formula: C18 H30 N5 O6 Re S
• SMILES: [Re]123(SC[C@H](N3C(=O)[C@@H](N2C(=O)[C@@H](N1)Cc1ccccc1)CCCC[NH3+])C(=O)N)=O.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: 9.648 ± 0.0019 Å
• b: 10.186 ± 0.002 Å
• c: 12.272 ± 0.003 Å
• α: 90°
• β: 106.36 ± 0.03°
• γ: 90°
• Cell volume: 1157.2 ± 0.5 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: 0.0492
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No