Information card for entry 4067400

Structure parameters

• Formula: C64 H67 Cl3 F9 Ir3 N2 O13 S5
• Calculated formula: C64 H67 Cl3 F9 Ir3 N2 O13 S5
• SMILES: [Ir]123456([n]7ccc([S]8[Ir]9%10%11%12(Cl)([S](CC8)c8cc[n]([Ir]%13%14%15%16%17(Oc%18c%19c(c(O2)c2c(O1)c1c(c(O%13)c%182)cccc1)cccc%19)[c]1([c]%17([c]%16([c]%15([c]%141C)C)C)C)C)cc8)[c]1([c]%12([c]%11([c]%10([c]91C)C)C)C)C)cc7)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=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: 15.803 ± 0.006 Å
• b: 42.77 ± 0.017 Å
• c: 10.751 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7267 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1042
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No