Information card for entry 1569785

Structure parameters

• Chemical name: [(1,2,5,6-η)-Cycloocta-1,5-diene](4-isopropyl-1-methyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)iridium(I) tetrafluoridoborate dichloromethane 0.8-solvate
• Formula: C32.8 H39.6 B Cl1.6 F4 Ir N3 P
• Calculated formula: C32.8 H39.6 B Cl1.6 F4 Ir N3 P
• Title of publication: [(1,2,5,6-η)-Cyclo-octa-1,5-diene](4-isopropyl-1-methyl-1,2,4-triazol-5-yl-idene)(tri-phenyl-phos-phane)iridium(I) tetra-fluorido-borate di-chloro-methane 0.8-solvate.
• Authors of publication: Smith, Troy E.; Astashkin, Andrei V.; Albert, Daniel R.; Rajaseelan, Edward
• Journal of publication: IUCrData
• Year of publication: 2023
• Journal volume: 8
• Journal issue: Pt 1
• Pages of publication: x230064
• a: 10.551 ± 0.003 Å
• b: 12.444 ± 0.004 Å
• c: 13.804 ± 0.005 Å
• α: 95.258 ± 0.01°
• β: 101.022 ± 0.009°
• γ: 94.954 ± 0.01°
• Cell volume: 1761.5 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0358
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No