Information card for entry 4113157

Structure parameters

• Common name: PDTA
• Chemical name: 1,3,2-Dithiazolo[4,5-b]pyrazin-2-yl
• Formula: C4 H2 N3 S2
• Calculated formula: C4 H2 N3 S2
• Title of publication: Bistability and the Phase Transition in 1,3,2-Dithiazolo[4,5-b]pyrazin-2-yl
• 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: 14692 - 14693
• a: 20.526 ± 0.014 Å
• b: 3.718 ± 0.003 Å
• c: 15.506 ± 0.01 Å
• α: 90°
• β: 106.681 ± 0.01°
• γ: 90°
• Cell volume: 1133.6 ± 1.4 ų
• Cell temperature: 323 ± 2 K
• Ambient diffraction temperature: 323 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1927
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No