Information card for entry 7008811

Structure parameters

• Formula: C4 H3 N O4 S4
• Calculated formula: C4 H3 N O4 S4
• SMILES: [S+]1=NSC2C1=CSC=2.S(=O)(=O)(O)[O-]
• 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: 6.7711 ± 0.0003 Å
• b: 16.1514 ± 0.0006 Å
• c: 7.6578 ± 0.0003 Å
• α: 90°
• β: 93.331 ± 0.003°
• γ: 90°
• Cell volume: 836.06 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• 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: 0.0575
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No