Information card for entry 4346988

Structure parameters

• Formula: C29 H22 Ir N3 O3
• Calculated formula: C29 H22 Ir N3 O3
• SMILES: [Ir]123(OC(=O)c4[n]1cccc4OC)([n]1ccccc1c1ccccc21)[n]1ccccc1c1ccccc31
• Title of publication: Stable Blue Phosphorescence Iridium(III) Cyclometalated Complexes Prompted by Intramolecular Hydrogen Bond in Ancillary Ligand.
• Authors of publication: Yi, Seungjun; Kim, Jin-Hyoung; Cho, Yang-Jin; Lee, Jiwon; Choi, Tae-Sup; Cho, Dae Won; Pac, Chyongjin; Han, Won-Sik; Son, Ho-Jin; Kang, Sang Ook
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 3324 - 3331
• a: 9.277 ± 0.004 Å
• b: 24.613 ± 0.011 Å
• c: 25.517 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5826 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1075
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1744
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No