Information card for entry 7103309

Structure parameters

• Formula: C36 H23 Cl3 F4 Ir N3 O
• Calculated formula: C36 H23 Cl3 F4 Ir N3 O
• SMILES: [Ir]123(Oc4ccccc4C=[N]1c1ccccc1)([n]1ccccc1c1c2cc(F)cc1F)[n]1ccccc1c1c3cc(F)cc1F.C(Cl)(Cl)Cl
• 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: 12.6771 ± 0.0005 Å
• b: 28.1017 ± 0.0011 Å
• c: 9.8656 ± 0.0004 Å
• α: 90°
• β: 105.082 ± 0.002°
• γ: 90°
• Cell volume: 3393.5 ± 0.2 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: 0.0512
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No