Information card for entry 4314182

Structure parameters

• Formula: C31 H29 N2 O Re S3
• Calculated formula: C31 H29 N2 O Re S3
• SMILES: [Re]1(Sc2ccc(cc2)C)(Sc2ccc(cc2)C)(Sc2ccc(cc2)C)([n]2ccccc2c2[n]1cccc2)=O
• Title of publication: Synthesis and Characterization of Novel Oxotechnetium (99Tc and 99mTc) and Oxorhenium Complexes from the 2,2'-Bipyridine (NN)/Thiol (S) Mixed-Ligand System
• Authors of publication: Maria Papachristou; Ioannis C. Pirmettis; Charalambos Tsoukalas; Dionyssia Papagiannopoulou; Catherine Raptopoulou; Aris Terzis; Chariklia I. Stassinopoulou; Efstratios Chiotellis; Maria Pelecanou; Minas Papadopoulos
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 5778 - 5784
• a: 23.018 ± 0.009 Å
• b: 14.421 ± 0.005 Å
• c: 8.775 ± 0.003 Å
• α: 90°
• β: 94.78 ± 0.01°
• γ: 90°
• Cell volume: 2902.7 ± 1.8 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for all reflections: 0.1091
• Weighted residual factors for significantly intense reflections: 0.1003
• Goodness-of-fit parameter for all reflections: 1.063
• Goodness-of-fit parameter for significantly intense reflections: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No