Information card for entry 4112733

Structure parameters

• Common name: PDTA
• Chemical name: [1,3,2]pyrazinodithiazol-2-yl
• Formula: C4 H2 N3 S2
• Calculated formula: C4 H2 N3 S2
• SMILES: S1[N]Sc2nccnc12
• 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: 6.8564 ± 0.0008 Å
• b: 7.8466 ± 0.0009 Å
• c: 11.3107 ± 0.0013 Å
• α: 109.965 ± 0.002°
• β: 94.944 ± 0.002°
• γ: 103.483 ± 0.002°
• Cell volume: 546.95 ± 0.11 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No