Information card for entry 7708580

Structure parameters

• Formula: C39 H24 Br2 Ir N3 O
• Calculated formula: C39 H24 Br2 Ir N3 O
• SMILES: [Ir]123(Oc4c(Br)cc(Br)c5ccc[n]1c45)([n]1c4ccccc4ccc1c1c2cccc1)[n]1c(c2c3cccc2)ccc2ccccc12
• Title of publication: Synthesis and biological evaluation of mixed-ligands cyclometalated iridium(III)-quinoline complexes
• Authors of publication: Yang, Yan; Wang, Cheng-Ming; Pan, Feng-Hua; Qin, Qi-Pin; Xie, Qiu-Ji; Chen, Qing; Liang, Hong
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 18.1807 ± 0.0005 Å
• b: 18.1807 ± 0.0005 Å
• c: 36.8214 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12170.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1073
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No