Information card for entry 2014326

Structure parameters

• Common name: 2-mercaptothiazoline
• Chemical name: 1,3-thiazolidine-2-thione
• Formula: C3 H5 N S2
• Calculated formula: C3 H5 N S2
• SMILES: S=C1SCCN1
• Title of publication: A triclinic polymorph of 1,3-thiazolidine-2-thione (2-mercaptothiazoline)
• Authors of publication: Corrêa, Rodrigo S.; Santana, Sarita A.; Salloum, Rogêrio; Silva, Rosalice M.; Doriguetto, Antônio C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o115 - o117
• a: 5.4845 ± 0.0002 Å
• b: 6.4997 ± 0.0003 Å
• c: 7.6758 ± 0.0003 Å
• α: 84.121 ± 0.002°
• β: 73.816 ± 0.003°
• γ: 71.792 ± 0.003°
• Cell volume: 249.587 ± 0.019 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes