Information card for entry 2209168

Structure parameters

• Common name: 1-phenylethyl phenyldithioacetate
• Chemical name: phenyl(phenylethylthio)methane-1-thione
• Formula: C16 H16 S2
• Calculated formula: C16 H16 S2
• SMILES: S(C(c1ccccc1)C)C(=S)Cc1ccccc1
• Title of publication: 1-Phenylethyl phenyldithioacetate
• Authors of publication: Jing Gao; Yingwu Luo; Bogeng Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2395 - o2396
• a: 11.311 ± 0.001 Å
• b: 6.019 ± 0.002 Å
• c: 22.003 ± 0.004 Å
• α: 90°
• β: 98.188 ± 0.01°
• γ: 90°
• Cell volume: 1482.7 ± 0.6 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes