Information card for entry 2208884

Structure parameters

• Chemical name: 4,5-Bis(hydroxymethyl)-1,3-dithiole-2-thione
• Formula: C5 H6 O2 S3
• Calculated formula: C5 H6 O2 S3
• Title of publication: 4,5-Bis(hydroxymethyl)-1,3-dithiole-2-thione
• Authors of publication: Pløger, Jane M.; Petersen, Bo M.; Bond, Andrew D.; Jeppesen, Jan O.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o2066 - o2068
• a: 13.7118 ± 0.0007 Å
• b: 8.954 ± 0.0005 Å
• c: 12.8244 ± 0.0006 Å
• α: 90°
• β: 101.558 ± 0.002°
• γ: 90°
• Cell volume: 1542.59 ± 0.14 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.361
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes