Information card for entry 4067397

Structure parameters

• Formula: C124 H148 Cl8 F12 Ir4 N4 O24 S8
• Calculated formula: C124 H148 Cl8 F12 Ir4 N4 O24 S8
• SMILES: c12c3c4c5ccccc5c5O[Ir]6789(Oc(c35)c3ccccc23)([c]2([c]6([c]7([c]8([c]92C)C)C)C)C)[n]2ccc(SCCSc3cc[n](cc3)[Ir]35678(Oc9c%10c(c%11ccccc%11c%11O[Ir]%12%13%14%15([n]%16ccc(SCCSc%17cc[n](cc%17)[Ir]%17%18%19%20(O1)(O4)[c]1([c]%17([c]%18([c]%19([c]%201C)C)C)C)C)cc%16)(Oc(c%10%11)c1ccccc91)[c]1([c]%12([c]%13([c]%14([c]%151C)C)C)C)C)O3)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C)cc2.FC(F)(F)S(=O)(=O)[O-].O=S(=O)(C(F)(F)F)[O-].C(Cl)Cl.C(Cl)Cl.CCOCC.CCOCC.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].C(Cl)Cl.C(Cl)Cl.CCOCC.CCOCC
• Title of publication: Syntheses and Reactions of Half-Sandwich Iridium, Rhodium, and Ruthenium Metallacycles Containing 4-Pyridyl Dithioether Ligands
• Authors of publication: Jia, Ai-Quan; Han, Ying-Feng; Lin, Yue-Jian; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 1
• Pages of publication: 232 - 240
• a: 18.71 ± 0.0019 Å
• b: 26.661 ± 0.003 Å
• c: 14.8575 ± 0.0015 Å
• α: 90°
• β: 90.984 ± 0.002°
• γ: 90°
• Cell volume: 7410.2 ± 1.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• 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: 0.1331
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No