Information card for entry 7707214

Structure parameters

• Formula: C112 H76 Cl2 Ir2 N8 O4
• Calculated formula: C112 H76 Cl2 Ir2 N8 O4
• SMILES: [Ir]123([Cl][Ir]45([Cl]1)([n]1c(n(c6c1c1ccccc1c1c6cccc1)c1ccccc1)c1ccc(OC)cc51)[n]1c5c6ccccc6c6c(c5n(c1c1c4cc(OC)cc1)c1ccccc1)cccc6)([n]1c4c5c(c6c(c4n(c1c1c3cc(OC)cc1)c1ccccc1)cccc6)cccc5)[n]1c(n(c3ccccc3)c3c1c1ccccc1c1c3cccc1)c1c2cc(OC)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: 13.8139 ± 0.0005 Å
• b: 19.0358 ± 0.0008 Å
• c: 20.5748 ± 0.0007 Å
• α: 73.412 ± 0.001°
• β: 70.691 ± 0.001°
• γ: 74.102 ± 0.001°
• Cell volume: 4796.1 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No