Information card for entry 2023302

Structure parameters

• Chemical name: 1,3,5-Tris[(1<i>H</i>-benzotriazol-1-yl)methyl]-2,4,6-triethylbenzene
• Formula: C33 H33 N9
• Calculated formula: C33 H33 N9
• SMILES: c1(c(c(c(c(c1CC)Cn1c2ccccc2nn1)CC)Cn1c2ccccc2nn1)CC)Cn1c2ccccc2nn1
• Title of publication: Synthesis and crystal structure of 1,3,5-tris[(1H-benzotriazol-1-yl)methyl]-2,4,6-triethylbenzene
• Authors of publication: Koch, Niklas; Förster, Sebastian; Mazik, Monika
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 1240 - 1243
• a: 11.0204 ± 0.0004 Å
• b: 16.1387 ± 0.0006 Å
• c: 16.2772 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2894.98 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No