Information card for entry 1550486

Structure parameters

• Formula: C53 H37 Cl4 Ir N4 O6
• Calculated formula: C52.999 H36.998 Cl3.998 Ir N4 O6
• 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: 9.758 ± 0.003 Å
• b: 13.838 ± 0.004 Å
• c: 18.798 ± 0.005 Å
• α: 103.599 ± 0.002°
• β: 104.123 ± 0.002°
• γ: 101.639 ± 0.002°
• Cell volume: 2300.4 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0594
• 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: Yes
• Has Fobs: No