Information card for entry 4085225

Structure parameters

• Formula: C30 H31 Cl Ir N5
• Calculated formula: C30 H31 Cl Ir N5
• SMILES: [Ir]12345(Cl)(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: 8.4226 ± 0.00003 Å
• b: 23.97936 ± 0.00006 Å
• c: 26.69906 ± 0.00007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5392.37 ± 0.03 ų
• Cell temperature: 110 ± 1 K
• Ambient diffraction temperature: 110 ± 1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0181
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections included in the refinement: 0.0442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No