Information card for entry 4321341

Structure parameters

• Chemical name: Technetium(3+)[1,4,7-trithiacyclononane][2,2'-thiodiethanethiolate(2-)] tetraflouroborate(-)
• Formula: C10 H20 B F4 S6 Tc
• Calculated formula: C10 H20 B F4 S6 Tc
• SMILES: [Tc]1234([S]5CC[S]1CC[S]2CC5)SCC[S]3CCS4.[B](F)(F)(F)[F-]
• Title of publication: Trithiacyclononane as a Ligand for Potential Technetium and Rhenium Radiopharmaceuticals: Synthesis of [M(9S3)(SC2H4SC2H4S)][BF4] (M =99Tc, Re, 188Re) via C-S Bond Cleavage
• Authors of publication: Gregory E. D. Mullen; Philip J. Blower; Daniel J. Price; Anne K. Powell; Mark J. Howard; Michael J. Went
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 4093 - 4098
• a: 12.233 ± 0.002 Å
• b: 14.341 ± 0.002 Å
• c: 20.726 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3636 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for all reflections: 0.0935
• Weighted residual factors for significantly intense reflections: 0.0876
• Goodness-of-fit parameter for all reflections: 0.988
• Goodness-of-fit parameter for significantly intense reflections: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No