Information card for entry 8102812

Structure parameters

• Chemical name: 4,4'-bis{[3-(2-pyridyl)-1,2,4- triazol-1-yl]-methyl}bipheny, C28H22N8
• Formula: C28 H22 N8
• Calculated formula: C28 H22 N8
• SMILES: n1ccccc1c1ncnn1Cc1ccc(cc1)c1ccc(cc1)Cn1ncnc1c1ncccc1
• Title of publication: Crystal structure of 4,4'-bis{[3-(2-pyridyl)-1,2,4-triazol-1-yl]methyl}biphenyl, C28H22N8, at 113 K
• Authors of publication: Chun-Hua Zhang; Junjun Zhang; Wei Li; Bi-Hui Li
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 599
• a: 8.0956 ± 0.0017 Å
• b: 14.817 ± 0.003 Å
• c: 19.235 ± 0.004 Å
• α: 90°
• β: 100.834 ± 0.003°
• γ: 90°
• Cell volume: 2266.2 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0456
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No