Information card for entry 2010984

Structure parameters

• Formula: C11 H8 N4 S
• Calculated formula: C11 H8 N4 S
• SMILES: S12N3C=CC=CC3=NC=2N=C2N1C=CC=C2
• Title of publication: 2-(2-Pyridylimino)-2<i>H</i>-1,2,4-thiadiazolo[2,3-<i>a</i>]pyridine
• Authors of publication: Coles, Simon J.; Douheret, David; Hursthouse, Michael B.; Kilburn, Jeremy D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 687 - 688
• a: 10.97 ± 0.002 Å
• b: 8.986 ± 0.002 Å
• c: 20.881 ± 0.004 Å
• α: 90°
• β: 103.66 ± 0.03°
• γ: 90°
• Cell volume: 2000.2 ± 0.7 ų
• Cell temperature: 150 ± 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 significantly intense reflections: 0.0274
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes