Information card for entry 8106081

Structure parameters

• Formula: C23 H22 Br N13
• Calculated formula: C23 H22 Br N13
• SMILES: [Br-].n1ccnc(c1)c1n[nH]c(n1)c1nc(ccc1)c1[nH]nc(n1)c1nccnc1.n1(C)c[n+](cc1)CC
• Title of publication: Crystal structure of 2,6-bis(3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl)pyridine – 1-ethyl-3-methyl-1H-imidazol-3-ium bromide (1/1), C23H22N13Br
• Authors of publication: Zhen, Zhiqiang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 1
• Pages of publication: 151 - 152
• a: 9.255 ± 0.006 Å
• b: 9.819 ± 0.006 Å
• c: 14.497 ± 0.009 Å
• α: 105.186 ± 0.007°
• β: 90.03 ± 0.007°
• γ: 102.228 ± 0.007°
• Cell volume: 1240.4 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No