Information card for entry 1550490

Structure parameters

• Formula: C52 H40 Cl3 Ir N2 O6
• Calculated formula: C52 H40 Cl3 Ir N2 O6
• SMILES: [Ir]123(OC(=CC(=[O]1)C)C)([n]1ccccc1c1cc(Oc4ccccc4)cc(Oc4ccccc4)c31)[n]1c(c3c2c(Oc2ccccc2)cc(Oc2ccccc2)c3)cccc1.ClC(Cl)Cl
• Title of publication: B- and N-embedded color-tunable phosphorescent iridium complexes and B−N lewis adducts with intriguing structural and optical changes
• Authors of publication: li, qiuxia; Shi, Chao; Huang, Manli; Wei, Xing; Yan, Hong; Yang, Chuluo; Yuan, Aihua
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 10.3303 ± 0.0007 Å
• b: 31.873 ± 0.002 Å
• c: 13.6751 ± 0.0009 Å
• α: 90°
• β: 95.52 ± 0.001°
• γ: 90°
• Cell volume: 4481.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0273
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No