Information card for entry 4085228

Structure parameters

• Formula: C50 H63 Cl Ir N5 O4
• Calculated formula: C50 H63 Cl Ir N5 O4
• SMILES: [Ir]123456(N7C(=Nc8[n]1cc(cc8)c1cc(cc(c1)C)C)c1c(C7=Nc7[n]2cc(cc7)c2cc(cc(c2)C)C)cc(c(c1)C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.OC.OC.OC.OC.[Cl-]
• 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: 13.012 ± 0.007 Å
• b: 13.625 ± 0.007 Å
• c: 13.81 ± 0.006 Å
• α: 88.222 ± 0.012°
• β: 74.285 ± 0.01°
• γ: 89.653 ± 0.008°
• Cell volume: 2356 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No