Information card for entry 7113026

Structure parameters

• Formula: C7 H4 N O2 S2
• Calculated formula: C7 H4 N O2 S2
• SMILES: S1[N]Sc2c1cc1c(c2)OCO1
• Title of publication: Synthesis and characterisation of 3,4-dialkoxy-substituted benzo-1,3,2-dithiazolyl radicals.
• Authors of publication: Alberola, Antonio; Eisler, Dana; Less, Robert J.; Navarro-Moratalla, Efren; Rawson, Jeremy M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 33
• Pages of publication: 6114 - 6116
• a: 14.1621 ± 0.0005 Å
• b: 18.4695 ± 0.0006 Å
• c: 12.0518 ± 0.0003 Å
• α: 90°
• β: 109.845 ± 0.001°
• γ: 90°
• Cell volume: 2965.15 ± 0.16 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: 0.1486
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No