Information card for entry 7102872

Structure parameters

• Formula: C41 H31 Ir N4 O
• Calculated formula: C41 H31 Ir N4 O
• SMILES: [Ir]123(Oc4c(C=[N]1c1cccc5c1cccc5)cccc4)([n]1c(c4c2cccc4)cccc1)[n]1ccccc1c1ccccc31.CC#N
• Title of publication: Aggregation-induced phosphorescent emission (AIPE) of iridium(III) complexes
• Authors of publication: Zhao, Qiang; Li, Lei; Li, Fuyou; Yu, Mengxiao; Liu, Zhipan; Yi, Tao; Huang, Chunhui
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2008
• Journal issue: 6
• Pages of publication: 685 - 687
• a: 10.4964 ± 0.0013 Å
• b: 19.529 ± 0.003 Å
• c: 15.908 ± 0.002 Å
• α: 90°
• β: 98.259 ± 0.002°
• γ: 90°
• Cell volume: 3227.1 ± 0.7 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No