Information card for entry 4067399

Structure parameters

• Formula: C63 H65 Cl F9 Ir3 N2 O13 S5
• Calculated formula: C63 H65 Cl 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([O]=C%18c%19c(C(=[O]2)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]9([c]%10([c]%11([c]%121C)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
• 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: 20.495 ± 0.01 Å
• b: 15.059 ± 0.008 Å
• c: 24.303 ± 0.012 Å
• α: 90°
• β: 91.349 ± 0.007°
• γ: 90°
• Cell volume: 7499 ± 7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1508
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 0.792
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No