Information card for entry 4085227

Structure parameters

• Formula: C29 H27 Cl3 F2 Ir N5
• Calculated formula: C29 H27 Cl3 F2 Ir N5
• SMILES: [Ir]12345(Cl)(N6C(=Nc7[n]1c(F)ccc7)c1c(C6=Nc6nc(F)ccc6)cccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.ClCCl
• Title of publication: Iridium Half-Sandwich Complexes with Di- and Tridentate Bis(pyridylimino)isoindolato Ligands: Stoichiometric and Catalytic Reactivity
• Authors of publication: Müller, Astrid L.; Bleith, Tim; Roth, Torsten; Wadepohl, Hubert; Gade, Lutz H.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2326
• a: 21.13 ± 0.009 Å
• b: 13.37 ± 0.005 Å
• c: 21.589 ± 0.009 Å
• α: 90°
• β: 110.524 ± 0.007°
• γ: 90°
• Cell volume: 5712 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/c 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No