Information card for entry 1571806

Structure parameters

• Chemical name: (4-Butyl-1-ethyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-η)-cycloocta-1,5-diene](triphenylphosphane)iridium(I) tetrafluoridoborate
• Formula: C34 H42 B F4 Ir N3 P
• Calculated formula: C34 H42 B F4 Ir N3 P
• Title of publication: (4-Butyl-1-ethyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-η)-cycloocta-1,5-diene](triphenylphosphane)iridium(I) tetrafluoridoborate
• Authors of publication: Lerch, Timothy G.; Gau, Michael; Albert, Daniel R.; Rajaseelan, Edward
• Journal of publication: IUCrData
• Year of publication: 2024
• Journal volume: 9
• Journal issue: 6
• a: 14.1426 ± 0.0003 Å
• b: 12.3103 ± 0.0003 Å
• c: 18.8707 ± 0.0003 Å
• α: 90°
• β: 98.492 ± 0.002°
• γ: 90°
• Cell volume: 3249.36 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No