Information card for entry 7712443

Structure parameters

• Formula: C52 H50 F6 Ir N7 O4
• Calculated formula: C52 H50 F6 Ir N7 O4
• SMILES: [Ir]12(OC(=O)C(F)(F)F)(c3ccccc3N3C=1N(c1c3cccc1)C)(c1ccccc1N1C=2N(c2c1cccc2)C)=C1N(c2ccccc2N1C)c1ccccc1.FC(F)(F)C(=O)[O-].[NH+](CC)(CC)CC
• 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: 9.2601 ± 0.0008 Å
• b: 37.467 ± 0.003 Å
• c: 16.6652 ± 0.0012 Å
• α: 90°
• β: 102.416 ± 0.009°
• γ: 90°
• Cell volume: 5646.7 ± 0.8 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1429
• Residual factor for significantly intense reflections: 0.1021
• Weighted residual factors for significantly intense reflections: 0.2574
• Weighted residual factors for all reflections included in the refinement: 0.2932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No