Information card for entry 4322896

Structure parameters

• Chemical name: [tricarbonyl(1,4,7-trithiacyclononane)technetium(I)]bromide
• Formula: C9 H12 Br O3 S3 Tc
• Calculated formula: C9 H12 Br O3 S3 Tc
• SMILES: [Tc]12([S]3CC[S]2CC[S]1CC3)(C#[O])(C#[O])C#[O].[Br-]
• 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: 14.788 ± 0.018 Å
• b: 11.691 ± 0.002 Å
• c: 16.937 ± 0.023 Å
• α: 90°
• β: 94.88 ± 0.06°
• γ: 90°
• Cell volume: 2918 ± 5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections: 0.0991
• Weighted residual factors for significantly intense reflections: 0.0779
• Goodness-of-fit parameter for all reflections: 1.155
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKalpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No