Information card for entry 1573866

Structure parameters

• Chemical name: 4-(4-<i>tert</i>-Butylbenzyl)-1-neopentyl-1,2,4-triazolium bromide
• Formula: C18 H28 Br N3
• Calculated formula: C18 H28 Br N3
• SMILES: [Br-].n1(c[n+](nc1)CC(C)(C)C)Cc1ccc(cc1)C(C)(C)C
• Title of publication: 4-(4-tert-Butylbenzyl)-1-neopentyl-1,2,4-triazolium bromide
• Authors of publication: Albert, Daniel R.; Gau, Michael; Rajaseelan, Edward
• Journal of publication: IUCrData
• Year of publication: 2025
• Journal volume: 10
• Journal issue: 2
• Pages of publication: x250092
• a: 14.9741 ± 0.0002 Å
• b: 6.3842 ± 0.0001 Å
• c: 10.0741 ± 0.0001 Å
• α: 90°
• β: 90.435 ± 0.001°
• γ: 90°
• Cell volume: 963.03 ± 0.02 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No