Information card for entry 1570155

Structure parameters

• Chemical name: [(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isopropyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)iridium(I) tetrafluoridoborate dichloromethane sesquisolvate
• Formula: C34.5 H43 B Cl3 F4 Ir N3 P
• Calculated formula: C34.5 H43 B Cl3 F4 Ir N3 P
• Title of publication: [(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isopropyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)iridium(I) tetrafluoridoborate dichloromethane sesquisolvate
• Authors of publication: Maynard, Aaron; Gau, Michael; Albert, Daniel R.; Rajaseelan, Edward
• Journal of publication: IUCrData
• Year of publication: 2023
• Journal volume: 8
• Journal issue: 10
• a: 10.8268 ± 0.0002 Å
• b: 12.5379 ± 0.0002 Å
• c: 14.0896 ± 0.0002 Å
• α: 87.421 ± 0.001°
• β: 86.988 ± 0.001°
• γ: 77.089 ± 0.002°
• Cell volume: 1860.58 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.96 ± 0.14 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0593
• 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: Yes
• Has Fobs: No