Information card for entry 4072824

Structure parameters

• Formula: C42 H36 Cl2 I Ir P2 S
• Calculated formula: C42 H36 Cl2 I Ir P2 S
• SMILES: [Ir]12(I)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)C=CC=1SC=C2.C(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: 12.0872 ± 0.0003 Å
• b: 14.3121 ± 0.0003 Å
• c: 12.0945 ± 0.0003 Å
• α: 90°
• β: 114.59 ± 0.001°
• γ: 90°
• Cell volume: 1902.52 ± 0.08 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No