Information card for entry 2213123

Structure parameters

• Chemical name: 2,5-Bis(3-pyridyl)-1,3,4-thiadiazole
• Formula: C12 H8 N4 S
• Calculated formula: C12 H8 N4 S
• SMILES: s1c(nnc1c1cccnc1)c1cccnc1
• Title of publication: 2,5-Bis(3-pyridyl)-1,3,4-thiadiazole
• Authors of publication: Niu, Cao-Yuan; Hou, Shi-Cong; Wan, Xin-Sheng; Kou, Chun-Hong; Feng, Cao-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2146 - o2147
• a: 12.872 ± 0.002 Å
• b: 11.0157 ± 0.0019 Å
• c: 7.817 ± 0.0013 Å
• α: 90°
• β: 100.405 ± 0.002°
• γ: 90°
• Cell volume: 1090.2 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes