Information card for entry 4309329

Structure parameters

• Formula: C45 H35 Ir N2 O2
• Calculated formula: C45 H35 Ir N2 O2
• SMILES: [Ir]123(OC(=CC(=[O]1)C)C)([n]1c(cc(c4ccccc14)C)c1c2ccc2c1cccc2)[n]1c(cc(c2ccccc12)C)c1c3ccc2c1cccc2
• 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: 8.3799 ± 0.0002 Å
• b: 15.7137 ± 0.0004 Å
• c: 26.0632 ± 0.0007 Å
• α: 90°
• β: 93.295 ± 0.001°
• γ: 90°
• Cell volume: 3426.31 ± 0.15 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: 0.0757
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.306
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No