Information card for entry 7246902

Structure parameters

• Formula: C16 H18 O2 P S2 Tl
• Calculated formula: C16 H18 O2 P S2 Tl
• SMILES: [Tl]1[S]=P(S1)(Oc1cc(cc(C)c1)C)Oc1cc(cc(c1)C)C
• Title of publication: Thallium(i)phosphorodithioates containing intra- and intermolecular π-hole triel bonds
• Authors of publication: Firdoos, Tahira; Kumar, Pretam; Sharma, Nipunn; Gomila, Rosa M.; Frontera, Antonio; Sood, Puneet; Pandey, Sushil K.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 26
• Pages of publication: 3777 - 3789
• a: 10.5578 ± 0.0007 Å
• b: 8.6342 ± 0.0004 Å
• c: 19.878 ± 0.0013 Å
• α: 90°
• β: 101.343 ± 0.006°
• γ: 90°
• Cell volume: 1776.65 ± 0.19 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No