Information card for entry 7040225

Structure parameters

• Chemical name: naphtha[1,2-d][1,2,3]dithiazolyl-4,5-dione
• Formula: C10 H4 N O2 S2
• Calculated formula: C10 H4 N O2 S2
• SMILES: C1(=O)c2c(C3[N]SSC=3C1=O)cccc2
• Title of publication: A 1,2,3-dithiazolyl-o-naphthoquinone: a neutral radical with isolable cation and anion oxidation states.
• Authors of publication: Smithson, Chad S.; MacDonald, Daniel J.; Matt Letvenuk, T.; Carello, Christian E.; Jennings, Michael; Lough, Alan J.; Britten, James; Decken, Andreas; Preuss, Kathryn E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 23
• Pages of publication: 9608 - 9620
• a: 8.3156 ± 0.0016 Å
• b: 10.872 ± 0.002 Å
• c: 10.992 ± 0.002 Å
• α: 61.995 ± 0.003°
• β: 86.869 ± 0.004°
• γ: 85.509 ± 0.004°
• Cell volume: 874.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No