Information card for entry 7008813

Structure parameters

• Formula: C4 Cl4 S3
• Calculated formula: C4 Cl4 S3
• SMILES: c1(c(c(c(s1)Cl)SCl)SCl)Cl
• Title of publication: EPR studies on the thiophenodithiazolyl radical, C4H2S3N.
• Authors of publication: Alberola, Antonio; Farley, Robert D.; Humphrey, Simon M.; McManus, Gordon D.; Murphy, Damien M.; Rawson, Jeremy M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 24
• Pages of publication: 3838 - 3845
• a: 7.5651 ± 0.0003 Å
• b: 7.9392 ± 0.0002 Å
• c: 8.6375 ± 0.0003 Å
• α: 109.214 ± 0.002°
• β: 103.151 ± 0.002°
• γ: 97.035 ± 0.002°
• Cell volume: 465.91 ± 0.03 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No