Information card for entry 1573681

Structure parameters

• Chemical name: Triphenylsulfonium triiodide
• Formula: C18 H15 I3 S
• Calculated formula: C18 H15 I3 S
• SMILES: I[I-]I.c1([S+](c2ccccc2)c2ccccc2)ccccc1
• Authors of publication: Artis, Rylan; Callaway, Waylan; Heyward, Elizabeth; Reyes, Naomi; Roberts, Gavin; Van Ostenbridge, Kaitlyn; Padgett, Clifford W.; Lynch, Will E.
• Journal of publication: Acta Crystallographica, Section E: Crystallographic Communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 2
• Pages of publication: 114 - 119
• a: 12.8971 ± 0.0001 Å
• b: 11.9414 ± 0.0001 Å
• c: 13.0718 ± 0.0001 Å
• α: 90°
• β: 92.374 ± 0.001°
• γ: 90°
• Cell volume: 2011.45 ± 0.03 ų
• Cell temperature: 298.7 ± 0.3 K
• Ambient diffraction temperature: 299.15 K
• Number of distinct elements: 4
• 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: 0.0374
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No