Information card for entry 4072829

Structure parameters

• Formula: C59.5 H52.5 Cl Ir O6 P2 S
• Calculated formula: C59.5 H42 Cl Ir O6 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: 12.0065 ± 0.0004 Å
• b: 19.2784 ± 0.0006 Å
• c: 22.4702 ± 0.0008 Å
• α: 90°
• β: 100.255 ± 0.001°
• γ: 90°
• Cell volume: 5118 ± 0.3 ų
• Cell temperature: 83 ± 2 K
• Ambient diffraction temperature: 83 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No