Information card for entry 2223409

Structure parameters

• Chemical name: 4,4'-Bis(1,2,4-triazol-1-ylmethyl)biphenyl
• Formula: C18 H16 N6
• Calculated formula: C18 H16 N6
• SMILES: n1cnn(c1)Cc1ccc(cc1)c1ccc(cc1)Cn1ncnc1
• Title of publication: 4,4'-Bis(1,2,4-triazol-1-ylmethyl)biphenyl
• Authors of publication: Xu, Jianjun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2589
• a: 16.59 ± 0.003 Å
• b: 5.3646 ± 0.0009 Å
• c: 8.8009 ± 0.0014 Å
• α: 90°
• β: 92.567 ± 0.003°
• γ: 90°
• Cell volume: 782.5 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0673
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes