Information card for entry 4309900

Structure parameters

• Formula: C54 H45 Ir N6
• Calculated formula: C54 H45 Ir N6
• SMILES: [Ir]123([n]4n(ccc4)c4cc5c(cc14)c1c(C5(C)C)cccc1)([n]1n(ccc1)c1cc4c(cc21)c1c(C4(C)C)cccc1)[n]1n(ccc1)c1cc2c(cc31)c1c(C2(C)C)cccc1
• Title of publication: Blue and Near-UV Phosphorescence from Iridium Complexes with Cyclometalated Pyrazolyl or N-Heterocyclic Carbene Ligands
• Authors of publication: Tissa Sajoto; Peter I. Djurovich; Arnold Tamayo; Muhammed Yousufuddin; Robert Bau; Mark E. Thompson; Russell J. Holmes; Stephen R. Forrest
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 7992 - 8003
• a: 15.399 ± 0.002 Å
• b: 11.4167 ± 0.0017 Å
• c: 25.431 ± 0.004 Å
• α: 90°
• β: 101.009 ± 0.003°
• γ: 90°
• Cell volume: 4388.6 ± 1.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.0819
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No