Information card for entry 7244050

Structure parameters

• Formula: C50.5 H41 Cl F6 Ir N10 P
• Calculated formula: C50 H40 F6 Ir N10 P
• SMILES: [Ir]1234([n]5c(c6nc7c(nc36)cc(c(c7)C)C)cccc5c3[n]1c1c(nc3)cc(c(c1)C)C)[n]1c(c3nc5c(nc43)cc(c(c5)C)C)cccc1c1[n]2c2c(nc1)cc(c(c2)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Bis-cyclometalated iridium(iii) complexes with terpyridine analogues: syntheses, structures, spectroscopy and computational studies
• Authors of publication: Otaif, Haleema Y.; Adams, Samuel J.; Horton, Peter N.; Coles, Simon J.; Beames, Joseph M.; Pope, Simon J. A.
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 63
• Pages of publication: 39718 - 39727
• a: 20.0555 ± 0.0005 Å
• b: 17.4269 ± 0.0003 Å
• c: 29.5696 ± 0.0014 Å
• α: 90°
• β: 108.009 ± 0.004°
• γ: 90°
• Cell volume: 9828.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No