Information card for entry 7121129

Structure parameters

• Chemical name: Chlorido(7-chloro-8-hydroxyquinolinolato-5,6-dione-?N1,?O8)(?5-pentamethylcyclopentadienyl)iridium(III)
• Formula: C19 H18 Cl2 Ir N O3
• Calculated formula: C19 H18 Cl2 Ir N O3
• SMILES: c1ccc2C(=O)C(=O)C(=C3c2[n]1[Ir]1245([c]6(C)[c]1(C)[c]2([c]4(C)[c]56C)C)(O3)Cl)Cl
• Title of publication: Quinoline-para-quinones and metals: coordination-assisted formation of quinoline-ortho-quinones.
• Authors of publication: Kubanik, Mario; Lam, Nelson Y. S.; Holtkamp, Hannah U.; Söhnel, Tilo; Anderson, Robert F.; Jamieson, Stephen M. F.; Hartinger, Christian G.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 992 - 995
• a: 14.4492 ± 0.0008 Å
• b: 7.3746 ± 0.0004 Å
• c: 17.1873 ± 0.0009 Å
• α: 90°
• β: 92.4 ± 0.002°
• γ: 90°
• Cell volume: 1829.82 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No