Information card for entry 7033597

Structure parameters

• Formula: C52 H32 Cl2 Ir2 N4 O8
• Calculated formula: C52 H32 Cl2 Ir2 N4 O8
• SMILES: [Ir]123([Cl][Ir]45([Cl]1)([n]1c(ccc(c1)C=O)c1c4ccc(c1)C=O)[n]1c(ccc(c1)C=O)c1c5ccc(c1)C=O)([n]1c(ccc(c1)C=O)c1c2ccc(c1)C=O)[n]1c(ccc(c1)C=O)c1c3ccc(c1)C=O
• Title of publication: Formylated chloro-bridged iridium(iii) dimers as OLED materials: opening up new possibilities.
• Authors of publication: Wong, Michael Y.; Xie, Guohua; Tourbillon, Clarisse; Sandroni, Martina; Cordes, David B.; Slawin, Alexandra M. Z.; Samuel, Ifor D. W.; Zysman-Colman, Eli
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 18
• Pages of publication: 8419 - 8432
• a: 11.8 ± 0.003 Å
• b: 24.431 ± 0.006 Å
• c: 19.925 ± 0.005 Å
• α: 90°
• β: 97.874 ± 0.006°
• γ: 90°
• Cell volume: 5690 ± 2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• 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: 0.1941
• Residual factor for significantly intense reflections: 0.1313
• Weighted residual factors for significantly intense reflections: 0.3365
• Weighted residual factors for all reflections included in the refinement: 0.3816
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No