Information card for entry 2206594

Structure parameters

• Chemical name: 2,5-bis(4-pyridyl)-1,3,4-thiadiazole
• Formula: C12 H8 N4 S
• Calculated formula: C12 H8 N4 S
• SMILES: s1c(nnc1c1ccncc1)c1ccncc1
• Title of publication: A new polymorph of 2,5-bis(4-pyridyl)-1,3,4-thiadiazole
• Authors of publication: Zhao, Xiao-Jun; Cai, Hua; Du, Miao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2547 - o2548
• a: 13.395 ± 0.002 Å
• b: 7.1833 ± 0.0011 Å
• c: 11.4151 ± 0.0018 Å
• α: 90°
• β: 104.948 ± 0.002°
• γ: 90°
• Cell volume: 1061.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0406
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes