Information card for entry 7712442

Structure parameters

• Formula: C62 H46 F6 Ir N7 O4 S2
• Calculated formula: C62 H46 F6 Ir N7 O4 S2
• SMILES: [Ir]123([H]c4c(N5C=1N(c1ccccc51)Cc1ccccc1)cccc4)(c1ccccc1N1C=3N(c3ccccc13)Cc1ccccc1)c1ccccc1N1C=2N(c2ccccc12)Cc1ccccc1.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F
• Title of publication: The acid-mediated isomerization of iridium(III) complexes with cyclometalated NHC ligands: kinetic <i>vs.</i> thermodynamic control.
• Authors of publication: Gitlina, Anastasia Yu; Fadaei-Tirani, Farzaneh; Severin, Kay
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2833 - 2837
• a: 11.63227 ± 0.0001 Å
• b: 13.80526 ± 0.0001 Å
• c: 16.19706 ± 0.00013 Å
• α: 85.2923 ± 0.0006°
• β: 87.1337 ± 0.0007°
• γ: 85.6362 ± 0.0007°
• Cell volume: 2582.23 ± 0.04 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No