Information card for entry 1572726

Structure parameters

• Chemical name: [(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)iridium(I) tetrafluoridoborate dichloromethane hemisolvate
• Formula: C34.5 H43 B Cl F4 Ir N3 P
• Calculated formula: C34.5 H43 B Cl F4 Ir N3 P
• Title of publication: [(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)iridium(I) tetrafluoridoborate dichloromethane hemisolvate
• 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: 9
• Pages of publication: x240941
• a: 13.19118 ± 0.00017 Å
• b: 13.558 ± 0.0002 Å
• c: 38.8216 ± 0.0007 Å
• α: 90°
• β: 91.4236 ± 0.0014°
• γ: 90°
• Cell volume: 6940.95 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 0.4 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No