Information card for entry 7707211

Structure parameters

• Formula: C70.3 H46.95 Ir N4.65 O4 S
• Calculated formula: C70.3 H46.95 Ir N4.65 O4 S
• 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: 15.7615 ± 0.0004 Å
• b: 19.7594 ± 0.0006 Å
• c: 21.2004 ± 0.0006 Å
• α: 84.982 ± 0.001°
• β: 68.235 ± 0.001°
• γ: 77.228 ± 0.001°
• Cell volume: 5980.1 ± 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: 0.0727
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No