Information card for entry 2231639

Structure parameters

• Chemical name: 2-(5-{6-[5-(Pyrazin-2-yl)-1<i>H</i>-1,2,4-triazol-3-yl]pyridin-2-yl}-1<i>H</i>- 1,2,4-triazol-3-yl)pyrazine
• Formula: C17 H11 N11
• Calculated formula: C17 H11 N11
• SMILES: n1c(c2cnccn2)n[nH]c1c1nc(c2nc([nH]n2)c2nccnc2)ccc1
• Title of publication: 2-(5-{6-[5-(Pyrazin-2-yl)-1<i>H</i>-1,2,4-triazol-3-yl]pyridin-2-yl}-1<i>H</i>-1,2,4-triazol-3-yl)pyrazine
• Authors of publication: Xu, Zhouqing; Sun, Yanchun; Wang, Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2457
• a: 10.751 ± 0.002 Å
• b: 13.721 ± 0.003 Å
• c: 11.385 ± 0.002 Å
• α: 90°
• β: 102.57 ± 0.03°
• γ: 90°
• Cell volume: 1639.2 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes