Information card for entry 4326030

Structure parameters

• Formula: C47 H27 Cl11 F8 Ir2 N4
• Calculated formula: C47 H27 Cl11 F8 Ir2 N4
• SMILES: [Ir]123([Cl][Ir]45([Cl]1)([n]1c(c6c4cc(F)cc6F)cccc1)[n]1c(c4c5cc(F)cc4F)cccc1)([n]1c(c4c2cc(F)cc4F)cccc1)[n]1c(c2c3cc(F)cc2F)cccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Phosphorescent Binuclear Iridium Complexes Based on Terpyridine-Carboxylate: An Experimental and Theoretical Study
• Authors of publication: Eugen S. Andreiadis; Daniel Imbert; Jacques Pécaut; Adrian Calborean; Ilaria Ciofini; Carlo Adamo; Renaud Demadrille; Marinella Mazzanti
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 8197 - 8206
• a: 12.4833 ± 0.0017 Å
• b: 19.596 ± 0.003 Å
• c: 21.318 ± 0.003 Å
• α: 90°
• β: 97.74 ± 0.003°
• γ: 90°
• Cell volume: 5167.4 ± 1.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.0659
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No