Information card for entry 4322897

Structure parameters

• Common name: [Tc2(CO)6(tosylat)2(18-Krone-S6)]
• Chemical name: Hexacarbonyl(18-crown-S6-S1,S2,S4,S5)bis(4-toluenedisulfonato-O)ditechnetium(I)
• Formula: C32 H38 O12 S8 Tc2
• Calculated formula: C32 H38 O12 S8 Tc2
• SMILES: C1CSCC[S]2CC[S](CCSCC[S]3[Tc]([S]1CC3)(C#[O])(C#[O])(C#[O])OS(=O)(=O)c1ccc(cc1)C)[Tc]2(C#[O])(C#[O])(C#[O])OS(=O)(=O)c1ccc(cc1)C
• Title of publication: Structural and 99Tc NMR Investigations of Complexes with fac-[Tc(CO)3]+ Moieties and Macrocyclic Thioethers of Various Ring Sizes: Synthesis and X-ray Structure of the Complexes fac-[Tc(9-ane-S3)(CO)3]Br, fac-[Tc2(tosylate)2(18-ane-S6)(CO)6], and fac-[Tc2(20-ane-S6-OH)(CO)6][tosylate]2
• Authors of publication: Roger Schibli; Roger Alberto; Ulrich Abram; Sonja Abram; André Egli; P. August Schubiger; Thomas A. Kaden
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 3509 - 3516
• a: 26.073 ± 0.004 Å
• b: 9.288 ± 0.001 Å
• c: 17.898 ± 0.003 Å
• α: 90°
• β: 99.84 ± 0.01°
• γ: 90°
• Cell volume: 4270.5 ± 1.1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections: 0.1028
• Weighted residual factors for significantly intense reflections: 0.089
• Goodness-of-fit parameter for all reflections: 1.031
• Goodness-of-fit parameter for significantly intense reflections: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No