Information card for entry 4072823

Structure parameters

• Formula: C38 H32 Cl2 I Ir O2 P2 S
• Calculated formula: C38 H30 Cl2 I Ir O2 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: 10.6388 ± 0.0002 Å
• b: 22.4279 ± 0.0005 Å
• c: 14.957 ± 0.0003 Å
• α: 90°
• β: 92.459 ± 0.001°
• γ: 90°
• Cell volume: 3565.54 ± 0.13 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No