Information card for entry 7061092

Structure parameters

• Formula: C18 H22 O2 P S2 Tl
• Calculated formula: C18 H22 O2 P S2 Tl
• Title of publication: An insight into triel bonds in O,O′-diarylphosphorodithioates of thallium(i): experimental and theoretical investigations
• Authors of publication: Firdoos, Tahira; Kumar, Pretam; Radha, Anu; Gomila, Rosa M.; Frontera, Antonio; Sood, Puneet; Pandey, Sushil K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 2
• Pages of publication: 832 - 843
• a: 8.4373 ± 0.0008 Å
• b: 9.6672 ± 0.0009 Å
• c: 12.6725 ± 0.0019 Å
• α: 107.092 ± 0.011°
• β: 95.785 ± 0.01°
• γ: 90.443 ± 0.008°
• Cell volume: 982.2 ± 0.2 ų
• Cell temperature: 150 ± 0.3 K
• Ambient diffraction temperature: 150 ± 0.3 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.2072
• Weighted residual factors for all reflections included in the refinement: 0.2222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No