Information card for entry 7707209

Structure parameters

• Formula: C108 H64 Cl6 Ir2 N8
• Calculated formula: C108 H64 Cl6 Ir2 N8
• SMILES: [Ir]123([Cl][Ir]45([Cl]1)([n]1c6c(n(c1c1ccc(Cl)cc51)c1ccccc1)c1c(c5c6cccc5)cccc1)[n]1c(n(c5ccccc5)c5c1c1ccccc1c1c5cccc1)c1c4cc(Cl)cc1)([n]1c4c(n(c5ccccc5)c1c1ccc(Cl)cc31)c1c(c3c4cccc3)cccc1)[n]1c(n(c3c1c1c(c4c3cccc4)cccc1)c1ccccc1)c1c2cc(Cl)cc1
• Title of publication: Sterically hindered phenanthroimidazole ligands drive the structural flexibility and facile ligand exchange in cyclometalated iridium(III) complexes.
• Authors of publication: Tatarin, Sergei V.; Kalle, Paulina; Taydakov, Ilya V.; Varaksina, Evgenia A.; Korshunov, Vladislav M.; Bezzubov, Stanislav I.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 20
• Pages of publication: 6889 - 6900
• a: 17.8595 ± 0.0011 Å
• b: 18.4756 ± 0.001 Å
• c: 19.4513 ± 0.0011 Å
• α: 69.415 ± 0.002°
• β: 64.151 ± 0.002°
• γ: 79.109 ± 0.002°
• Cell volume: 5402.4 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No