Information card for entry 2022949

Structure parameters

• Chemical name: 1,3-Bis[(1-octyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-1<i>H</i>-benzo[<i>d</i>]imidazol-2(3<i>H</i>)-one
• Formula: C29 H44 N8 O
• Calculated formula: C29 H44 N8 O
• SMILES: O=C1N(c2c(N1Cc1nnn(c1)CCCCCCCC)cccc2)Cc1nnn(c1)CCCCCCCC
• Title of publication: Synthesis, structure and Hirshfeld surface analysis of 1,3-bis[(1-octyl-1H-1,2,3-triazol-4-yl)methyl]-1H-benzo[d]imidazol-2(3H)-one
• Authors of publication: Zouhair, Mustapha; El Ghayati, Lhoussaine; El Monfalouti, Hanae; Abchihi, Hicham; Hökelek, Tuncer; Ahmed, Mazzah; Mague, Joel T.; Sebbar, Nada Kheira
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 1179 - 1182
• a: 5.5229 ± 0.0002 Å
• b: 11.9579 ± 0.0005 Å
• c: 22.5767 ± 0.0009 Å
• α: 90°
• β: 94.962 ± 0.001°
• γ: 90°
• Cell volume: 1485.43 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes