Information card for entry 4503324

Structure parameters

• Formula: C5 H3 N2 S2
• Calculated formula: C5 H3 N2 S2
• SMILES: S1[N]Sc2cccnc12
• Title of publication: Polymorphism in a π-Stacked 1,3,2-Dithiazolyl Radical: Pyridyl-1,3,2-Dithiazolyl
• Authors of publication: Alberola, Antonio; Clements, Owen P.; Collis, Rebecca J.; Cubbitt, Louisa; Grant, Craig M.; Less, Robert J.; Oakley, Richard T.; Rawson, Jeremy M.; Reed, Robert W.; Robertson, Craig M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 155
• a: 6.062 ± 0.004 Å
• b: 14.537 ± 0.009 Å
• c: 13.716 ± 0.009 Å
• α: 90°
• β: 100.052 ± 0.01°
• γ: 90°
• Cell volume: 1190.1 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No