Information card for entry 4072825

Structure parameters

• Formula: C60 H62 Cl3 Ir O3 P2 S
• Calculated formula: C54 H39 Cl3 Ir P2 S
• Title of publication: Stepwise Reactions of Acetylenes with Iridium Thiocarbonyl Complexes To Produce Isolable Iridacyclobutadienes and Conversion of These to either Cyclopentadienyliridium or Tethered Iridabenzene Complexes
• Authors of publication: Clark, George R.; Lu, Guo-Liang; Roper, Warren R.; Wright, L. James
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 9
• Pages of publication: 2167
• a: 10.6941 ± 0.0001 Å
• b: 12.0101 ± 0.0001 Å
• c: 19.9108 ± 0 Å
• α: 85.507 ± 0.001°
• β: 83.165 ± 0.001°
• γ: 80.417 ± 0.001°
• Cell volume: 2499.2 ± 0.03 ų
• Cell temperature: 83 ± 2 K
• Ambient diffraction temperature: 83 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1894
• Weighted residual factors for all reflections included in the refinement: 0.193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No