Information card for entry 2232707

Structure parameters

• Chemical name: 3-({[(1-Phenylethyl)sulfanyl]methanethioyl}sulfanyl)propanoic acid
• Formula: C12 H14 O2 S3
• Calculated formula: C12 H14 O2 S3
• SMILES: c1ccccc1C(C)SC(=S)SCCC(=O)O
• Title of publication: 3-({[(1-Phenylethyl)sulfanyl]methanethioyl}sulfanyl)propanoic acid
• Authors of publication: Kannan, M.; Ramkumar, V.; Dhamodharan, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3352
• a: 13.628 ± 0.0008 Å
• b: 10.2908 ± 0.0005 Å
• c: 10.7299 ± 0.0005 Å
• α: 90°
• β: 113.039 ± 0.002°
• γ: 90°
• Cell volume: 1384.77 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0552
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes