Information card for entry 4085221

Structure parameters

• Formula: C30 H31 Ir N6
• Calculated formula: C30 H31 Ir N6
• SMILES: [Ir]12345(=NN(C6=[N]1C(=Nc1nc(ccc1)C)c1c6cccc1)c1nc(ccc1)C)[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: 8.77689 ± 0.00015 Å
• b: 13.04053 ± 0.00019 Å
• c: 23.0986 ± 0.0004 Å
• α: 90°
• β: 100.181 ± 0.0016°
• γ: 90°
• Cell volume: 2602.13 ± 0.07 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No