Information card for entry 4085218

Structure parameters

• Formula: C30 H31 I Ir N5
• Calculated formula: C30 H31 I Ir N5
• SMILES: [Ir]12345(I)(N6C(=Nc7[n]1c(ccc7)C)c1c(C6=Nc6nc(ccc6)C)cccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• 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: 31.586 ± 0.013 Å
• b: 9.821 ± 0.004 Å
• c: 8.973 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2783 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No