Information card for entry 7040218

Structure parameters

• Chemical name: 4,5-dioxo-naphtho[1,2-d][1,2,3]dithiazol-2-ium
• Formula: C10 H4 Cl4 Fe N O2 S2
• Calculated formula: C10 H4 Cl4 Fe N O2 S2
• SMILES: S1[S+]=C2C(=O)C(=O)c3ccccc3C2=N1.[Fe](Cl)(Cl)(Cl)[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: 10.3004 ± 0.0003 Å
• b: 11.1497 ± 0.0005 Å
• c: 13.8083 ± 0.0004 Å
• α: 90°
• β: 110.605 ± 0.002°
• γ: 90°
• Cell volume: 1484.39 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No