Information card for entry 7040221

Structure parameters

• Chemical name: 4,5-dioxo-naphtho[1,2-d][1,2,3]dithiazol-2-ium chloride
• Formula: C10 H4 Cl N O2 S2
• Calculated formula: C10 H4 Cl N O2 S2
• SMILES: c12c(C(=O)C(=O)c3c1cccc3)[s+]sn2.[Cl-]
• 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: 19.62 ± 0.005 Å
• b: 5.8942 ± 0.0015 Å
• c: 8.422 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 974 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No