Information card for entry 2023461

Structure parameters

• Chemical name: (4-Benzyl-1-ethyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-η)-cycloocta-1,5-diene](tricyclohexylphosphane)iridium(I) tetrafluoridoborate dicholoromethane sesquisolvate
• Formula: C38.5 H61 B Cl3 F4 Ir N3 P
• Calculated formula: C38.5 H61 B Cl3 F4 Ir N3 P
• 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: 12.1281 ± 0.0002 Å
• b: 14.4399 ± 0.0002 Å
• c: 23.7057 ± 0.0003 Å
• α: 90°
• β: 92.016 ± 0.001°
• γ: 90°
• Cell volume: 4148.98 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 8
• 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: 0.0462
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No