Information card for entry 2023458

Structure parameters

• Chemical name: 4-Benzyl-1-ethyl-1,2,4-triazolium bromide
• Formula: C11 H14 Br N3
• Calculated formula: C11 H14 Br N3
• SMILES: [Br-].n1(nc[n+](c1)Cc1ccccc1)CC
• Title of publication: Syntheses and crystal structures of 4-benzyl-1-ethyl-1,2,4-triazolium bromide and its corresponding NHC complexes of rhodium and iridium.
• Authors of publication: Lerch, Timothy G.; Albert, Daniel R.; Gau, Michael; Rajaseelan, Edward
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 4
• Pages of publication: 350 - 357
• a: 19.6908 ± 0.001 Å
• b: 4.7431 ± 0.0002 Å
• c: 12.6482 ± 0.0005 Å
• α: 90°
• β: 100.4 ± 0.004°
• γ: 90°
• Cell volume: 1161.88 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• 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: 0.0535
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No