Information card for entry 1550488

Structure parameters

• Formula: C52 H35 B2 Cl2 Ir N2 O6
• Calculated formula: C52 H35 B2 Cl2 Ir N2 O6
• SMILES: [Ir]123(OC(=CC(=[O]1)C)C)([n]1c(c4c2c2Oc5c(cccc5)B5c6c(Oc(c25)c4)cccc6)cccc1)[n]1c(c2c3c3Oc4ccccc4B4c5c(Oc(c34)c2)cccc5)cccc1.ClCCl
• 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: 12.9285 ± 0.0011 Å
• b: 13.0934 ± 0.0011 Å
• c: 15.0271 ± 0.0012 Å
• α: 107.392 ± 0.002°
• β: 96.416 ± 0.002°
• γ: 111.677 ± 0.002°
• Cell volume: 2183.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No