Information card for entry 4112730

Structure parameters

• Common name: TBDTA
• Chemical name: [1,2,5]thiadiazaolo[3,4-f][1,3,2]benzodithiazol-2-yl
• Formula: C6 H2 N3 S3
• Calculated formula: C6 H2 N3 S3
• SMILES: S1[N]Sc2c1cc1nsnc1c2
• Title of publication: Bistabilities in 1,3,2-Dithiazolyl Radicals
• Authors of publication: Jaclyn L. Brusso; Owen P. Clements; Robert C. Haddon; Mikhail E. Itkis; Alicea A. Leitch; Richard T. Oakley; Robert W. Reed; John F. Richardson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 8256 - 8265
• a: 9.938 ± 0.003 Å
• b: 22.373 ± 0.006 Å
• c: 7.4112 ± 0.0019 Å
• α: 90°
• β: 111.761 ± 0.004°
• γ: 90°
• Cell volume: 1530.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0677
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No