Information card for entry 4112846

Structure parameters

• Common name: PDTDA
• Chemical name: 4-(2'-pyridine)-1,2,3,5-dithiadiazolyl
• Formula: C6 H4 N3 S2
• Calculated formula: C6 H4 N3 S2
• SMILES: S1S[N]C(=N1)c1ncccc1
• Title of publication: Design and Synthesis of a 4-(2'-Pyridyl)-1,2,3,5-Dithiadiazolyl Cobalt Complex
• Authors of publication: Nigel G. R. Hearns; Kathryn E. Preuss; John F. Richardson; Sofi Bin-Salamon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 9942 - 9943
• a: 15.547 ± 0.001 Å
• b: 15.547 ± 0.001 Å
• c: 5.9581 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1440.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 81
• Hermann-Mauguin space group symbol: P -4
• Hall space group symbol: P -4
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No