Information card for entry 4085226

Structure parameters

• Formula: C37 H41 Cl3 Ir N5
• Calculated formula: C37 H41 Cl3 Ir N5
• SMILES: [Ir]12345(Cl)(N6C(=Nc7[n]1c1c(c(c7)C)CCC1)c1c(C6=Nc6nc7c(c(c6)C)CCC7)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: 8.38257 ± 0.00011 Å
• b: 9.26625 ± 0.00012 Å
• c: 23.0041 ± 0.0003 Å
• α: 80.6647 ± 0.001°
• β: 80.9008 ± 0.001°
• γ: 79.3838 ± 0.0011°
• Cell volume: 1717.78 ± 0.04 ų
• Cell temperature: 110 ± 1 K
• Ambient diffraction temperature: 110 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.0503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No