Information card for entry 4083500

Structure parameters

• Formula: C51 H48 Br2 Cl4 F6 Ir2 N2 O10 S2
• Calculated formula: C51 H48 Br2 Cl4 F6 Ir2 N2 O10 S2
• SMILES: [Ir]12345([O]=C6C(O1)=C(C1=[O][Ir]789%10(OC1=C6Cl)([n]1ccc(cc1)c1ccc(Br)cc1)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)Cl)([n]1ccc(cc1)c1ccc(Br)cc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.C(Cl)Cl
• 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: 12.952 ± 0.006 Å
• b: 35.774 ± 0.016 Å
• c: 14.664 ± 0.006 Å
• α: 90°
• β: 112.652 ± 0.007°
• γ: 90°
• Cell volume: 6270 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1297
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.187
• Weighted residual factors for all reflections included in the refinement: 0.2024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No