Information card for entry 8106911

Structure parameters

• Formula: C13 H14 O2 S2
• Calculated formula: C13 H14 O2 S2
• Title of publication: Crystal structure of 2-(bis(methylthio)methylene)-1-phenylbutane-1,3-dione, C13H14O2S2
• Authors of publication: Mabkhot, Yahia N.; Barakat, Assem; Al-Showiman, Salim S.; Soliman, Saied M.; Frey, Wolfgang; Ghabbour, Hazem A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 2
• Pages of publication: 473 - 474
• a: 8.097 ± 0.0009 Å
• b: 8.8152 ± 0.001 Å
• c: 9.8217 ± 0.001 Å
• α: 76.269 ± 0.005°
• β: 69.539 ± 0.004°
• γ: 82.065 ± 0.005°
• Cell volume: 636.87 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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 all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No