Information card for entry 7040223

Structure parameters

• Chemical name: 4,5-dioxo-naphtho[1,2-d][1,2,3]dithiazol-2-ium triflate
• Formula: C11 H4 F3 N O5 S3
• Calculated formula: C11 H4 F3 N O5 S3
• SMILES: S1[S+]=NC2=C1C(=O)C(=O)c1c2cccc1.O=S(=O)([O-])C(F)(F)F
• 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: 17.0537 ± 0.0017 Å
• b: 6.496 ± 0.0006 Å
• c: 25.224 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2794.3 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No