Information card for entry 2201836

Structure parameters

• Formula: C8 H14 O2 S2
• Calculated formula: C8 H14 O2 S2
• Title of publication: Butanedithiol diacetate
• Authors of publication: Fleischer, Holger; Schollmeyer, Dieter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o845 - o847
• a: 6.1998 ± 0.0007 Å
• b: 8.0292 ± 0.0007 Å
• c: 10.565 ± 0.001 Å
• α: 90°
• β: 95.942 ± 0.004°
• γ: 90°
• Cell volume: 523.09 ± 0.09 ų
• Cell temperature: 187 ± 2 K
• Ambient diffraction temperature: 187 ± 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: 0.0603
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes