Information card for entry 4072828

Structure parameters

• Formula: C48 H38 Cl9 D3 I Ir O4 P2 S
• Calculated formula: C48 H38 Cl9 D3 I Ir O4 P2 S
• SMILES: [Ir]12(I)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)=C(SC(=C2)C(=O)OC)C(=C1)C(=O)OC.C([2H])(Cl)(Cl)Cl.C([2H])(Cl)(Cl)Cl.C([2H])(Cl)(Cl)Cl
• 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: 11.8918 ± 0.0001 Å
• b: 13.5695 ± 0.0001 Å
• c: 18.9304 ± 0.0002 Å
• α: 70.741 ± 0.001°
• β: 85.553 ± 0.001°
• γ: 65.585 ± 0.001°
• Cell volume: 2619.74 ± 0.05 ų
• Cell temperature: 84 ± 2 K
• Ambient diffraction temperature: 84 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No