Information card for entry 2201204

Structure parameters

• Chemical name: 4,5-Bis(2'-cyanoethylthio)-1,3-dithiole-2-one
• Formula: C9 H8 N2 O S4
• Calculated formula: C9 H8 N2 O S4
• SMILES: O=C1SC(SCCC#N)=C(S1)SCCC#N
• Title of publication: 4,5-Bis(2-cyanoethylthio)-1,3-dithiol-2-one
• Authors of publication: Liu, Guoqun; Yu, Wentao; Xue, Gang; Liu, Zhi; Fang, Qi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o514 - o516
• a: 9.0334 ± 0.0012 Å
• b: 10.0491 ± 0.0009 Å
• c: 13.86 ± 0.002 Å
• α: 90°
• β: 93.539 ± 0.012°
• γ: 90°
• Cell volume: 1255.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes