Information card for entry 2012541

Structure parameters

• Formula: C4 H12 I3 O2 S2 Tl
• Calculated formula: C4 H12 I3 O2 S2 Tl
• SMILES: CS(C)=[O][Tl](I)(I)(I)[O]=S(C)C
• Title of publication: The trigonal‒bipyramidal triiodothallium(III) complex [TlI~3~{(CH~3~)~2~SO}~2~]
• Authors of publication: Ma, Guibin; Fischer, Andreas; Glaser, Julius
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: m177 - m178
• a: 8.8785 ± 0.0003 Å
• b: 14.9833 ± 0.0006 Å
• c: 12.5835 ± 0.0005 Å
• α: 90°
• β: 102.065 ± 0.002°
• γ: 90°
• Cell volume: 1637 ± 0.11 ų
• Cell temperature: 298 K
• Number of distinct elements: 6
• 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: 0.0444
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No