Information card for entry 7127184

Structure parameters

• Chemical name: 1,1',1''-({[(Methylsulfanyl)methyl]sulfanyl}methanetriyl)tribenzene
• Formula: C21 H20 S2
• Calculated formula: C21 H20 S2
• SMILES: S(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C
• Title of publication: Straightforward chemoselective access to unsymmetrical dithioacetals through a thiosulfonate homologation-nucleophilic substitution sequence.
• Authors of publication: Ielo, Laura; Pillari, Veronica; Gajic, Natalie; Holzer, Wolfgang; Pace, Vittorio
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 82
• Pages of publication: 12395 - 12398
• a: 16.4219 ± 0.0005 Å
• b: 7.1899 ± 0.0002 Å
• c: 16.4782 ± 0.0007 Å
• α: 90°
• β: 118.374 ± 0.001°
• γ: 90°
• Cell volume: 1711.87 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• 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: 0.0335
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No