Information card for entry 2018503

Structure parameters

• Chemical name: 3,5-Bis{4-[(benzimidazol-1-yl)methyl]phenyl}-4<i>H</i>-1,2,4-triazol-4-amine
• Formula: C30 H24 N8
• Calculated formula: C30 H24 N8
• SMILES: c1c2c(ccc1)n(cn2)Cc1ccc(cc1)c1nnc(c2ccc(cc2)Cn2cnc3ccccc23)n1N
• Title of publication: 3,5-Bis{4-[(benzimidazol-1-yl)methyl]phenyl}-4<i>H</i>-1,2,4-triazol-4-amine and its one-dimensional polymeric complex with HgCl~2~
• Authors of publication: Li, Yan-an; Liu, Qi-Kui; Ma, Jian-Ping; Dong, Yu-Bin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: m152 - m155
• a: 6.141 ± 0.002 Å
• b: 19.914 ± 0.006 Å
• c: 19.91 ± 0.006 Å
• α: 90°
• β: 96.537 ± 0.006°
• γ: 90°
• Cell volume: 2419 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes