Information card for entry 4309328

Structure parameters

• Formula: C41 H41 Ir N4 O2
• Calculated formula: C41 H41 Ir N4 O2
• SMILES: C1(=CC(C)=[O][Ir]23(c4c(c5cc(c6ccccc6[n]25)C)ccc(c4)N(C)C)(c2c(c4cc(c5ccccc5[n]34)C)ccc(c2)N(C)C)O1)C
• Title of publication: Efficient Red-Emitting Cyclometalated Iridium(III) Complexes Containing Lepidine-Based Ligands
• Authors of publication: K. R. Justin Thomas; Marappan Velusamy; Jiann T. Lin; Chin-Hsiung Chien; Yu-Tai Tao; Yuh S. Wen; Ya-Hui Hu; Pi-Tai Chou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 5677 - 5685
• a: 14.0518 ± 0.0003 Å
• b: 17.3248 ± 0.0004 Å
• c: 14.8368 ± 0.0003 Å
• α: 90°
• β: 106.004 ± 0.001°
• γ: 90°
• Cell volume: 3471.95 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.225
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No