Information card for entry 2014293

Structure parameters

• Chemical name: 3,6-Bis(2-pyridyl)di-1,2,4-triazolo[3,4-a:4',3'-c]phthalazine
• Formula: C20 H12 N8
• Calculated formula: C20 H12 N8
• SMILES: n12n3c(nnc3c3ncccc3)c3ccccc3c1nnc2c1ncccc1
• Title of publication: 3,6-Bis(2-pyridyl)di-1,2,4-triazolo[3,4-<i>a</i>:4',3'-<i>c</i>]phthalazine
• Authors of publication: Chang, Wen-Fu; Wen, Yuh-Sheng; Liu, Ling-Kang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o665 - o667
• a: 8.1968 ± 0.0012 Å
• b: 12.39 ± 0.002 Å
• c: 16.409 ± 0.005 Å
• α: 90°
• β: 91.23 ± 0.02°
• γ: 90°
• Cell volume: 1666.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.059
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes