Information card for entry 4083502

Structure parameters

• Formula: C83 H84 Cl4 F12 Ir4 N4 O20 S4
• Calculated formula: C83 H84 Cl4 F12 Ir4 N4 O20 S4
• SMILES: [Ir]123456([n]7ccc(cc7)c7cc[n]([Ir]89%10%11%12(Oc%13c(O8)c(c8O[Ir]%14%15%16%17([n]%18ccc(c%19cc[n]([Ir]%20%21%22%23%24(Oc%25c(O%23)c(Cl)c(O2)c(O1)c%25Cl)[c]1([c]%20([c]%21([c]%22([c]1%24C)C)C)C)C)cc%19)cc%18)(Oc8c%13Cl)[c]1([c]%17([c]%14([c]%15([c]%161C)C)C)C)C)Cl)[c]1([c]%12([c]9([c]%10([c]%111C)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.O=S(=O)([O-])C(F)(F)F.c1cc(ccc1)C
• Title of publication: Synthesis, Characterization, and Electrochemical Properties of Molecular Rectangles of Half-Sandwich Iridium Complexes Containing Bridging Chloranilate Ligands†
• Authors of publication: Han, Ying-Feng; Lin, Yue-Jian; Jia, Wei-Guo; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 16
• Pages of publication: 4088
• a: 15.502 ± 0.005 Å
• b: 17.303 ± 0.005 Å
• c: 22.752 ± 0.007 Å
• α: 71.007 ± 0.004°
• β: 77.715 ± 0.005°
• γ: 82.149 ± 0.005°
• Cell volume: 5623 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1272
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 0.838
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No