Information card for entry 1550491

Structure parameters

• Formula: C51 H36 Ir N3 O6
• Calculated formula: C51 H36 Ir N3 O6
• SMILES: [Ir]123([O]=C(C)C=C(O1)C)([n]1c(c4cc5Oc6c(N7c5c(Oc5c7cccc5)c24)cccc6)cccc1)[n]1c(c2c3c(Oc3ccccc3)cc(Oc3ccccc3)c2)cccc1
• 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: 12.8021 ± 0.0014 Å
• b: 13.4779 ± 0.0014 Å
• c: 13.5356 ± 0.0013 Å
• α: 71.759 ± 0.003°
• β: 73.179 ± 0.003°
• γ: 63.251 ± 0.003°
• Cell volume: 1950.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No