Information card for entry 4072827

Structure parameters

• Formula: C88 H70 Cl6 Ir2 P2 S2
• Calculated formula: C88 H70 Cl6 Ir2 P2 S2
• 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: 9.923 Å
• b: 14.469 ± 0.0001 Å
• c: 14.5649 ± 0.0001 Å
• α: 91.269 ± 0.001°
• β: 108.801 ± 0.001°
• γ: 106.762 ± 0.001°
• Cell volume: 1880.14 ± 0.03 ų
• Cell temperature: 83 ± 2 K
• Ambient diffraction temperature: 83 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0231
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0514
• 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