Information card for entry 7103310

Structure parameters

• Formula: C45 H26 F4 Ir N3 O
• Calculated formula: C45 H26 F4 Ir N3 O
• SMILES: [Ir]123(Oc4ccccc4C=[N]1c1ccc4c5ccccc5c5c4c1ccc5)([n]1c(c4c2cc(F)cc4F)cccc1)[n]1c(c2c3cc(F)cc2F)cccc1
• Title of publication: Comment on 'aggregation-induced phosphorescent emission (AIPE) of iridium(III) complexes': origin of the enhanced phosphorescence.
• Authors of publication: You, Youngmin; Huh, Hyun Sue; Kim, Kil Suk; Lee, Soon W; Kim, Dongho; Park, Soo Young
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 34
• Pages of publication: 3998 - 4000
• a: 13.5267 ± 0.0006 Å
• b: 24.8476 ± 0.0011 Å
• c: 23.8083 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8002.1 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1401
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No