Information card for entry 1550489

Structure parameters

• Formula: C61 H43 B2 Ir N4 O6
• Calculated formula: C61 H43 B2 Ir N4 O6
• SMILES: [Ir]123(OC(=CC(=[O]1)C)C)([n]1c(cccc1)c1c3c3Oc4c(cccc4)[B]4([n]5ccccc5)c5ccccc5Oc(c34)c1)[n]1c(c3c2c2Oc4c(cccc4)[B]4([n]5ccccc5)c2c(Oc2c4cccc2)c3)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: 34.306 ± 0.009 Å
• b: 16.952 ± 0.005 Å
• c: 28.45 ± 0.006 Å
• α: 90°
• β: 126.132 ± 0.012°
• γ: 90°
• Cell volume: 13363 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No