Information card for entry 4067401

Structure parameters

• Formula: C64 H65 Cl3 F9 Ir N2 O13 Ru2 S5
• Calculated formula: C64 H65 Cl3 F9 Ir N2 O13 Ru2 S5
• SMILES: [Ir]12345(Cl)([S]6CC[S]1c1cc[n]([Ru]789%10%11%12(Oc%13c%14c(c%15O[Ru]%16%17%18%19%20([n]%21ccc6cc%21)(Oc6c%15c%13c(O7)c7ccccc67)[c]6([cH]%16[cH]%17[c]%18([cH]%19[cH]%206)C)C(C)C)cccc%14)[c]6([cH]8[cH]9[c]%10([cH]%11[cH]%126)C)C(C)C)cc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.C(Cl)Cl
• 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: 21.61 ± 0.05 Å
• b: 13.9 ± 0.03 Å
• c: 26.35 ± 0.06 Å
• α: 90°
• β: 112.29 ± 0.03°
• γ: 90°
• Cell volume: 7324 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• 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: 0.1392
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 0.808
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No