Information card for entry 1550487

Structure parameters

• Formula: C52 H37 B Cl3 Ir N2 O6
• Calculated formula: C52 H37 B Cl3 Ir N2 O6
• SMILES: O1[Ir]23([O]=C(C)C=C1C)([n]1c(cccc1)c1c2c2Oc4c(cccc4)B4c5c(Oc(c1)c24)cccc5)[n]1ccccc1c1c3c(Oc2ccccc2)cc(Oc2ccccc2)c1.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: 14.7106 ± 0.0011 Å
• b: 23.3274 ± 0.0017 Å
• c: 12.5713 ± 0.001 Å
• α: 90°
• β: 90.352 ± 0.001°
• γ: 90°
• Cell volume: 4313.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0507
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No