Information card for entry 4309901

Structure parameters

• Formula: C44 H37 Cl4 Ir N6
• Calculated formula: C44 H37 Cl4 Ir N6
• SMILES: [Ir]123(=C4N(c5ccccc5N4c4ccccc14)C)(=C1N(c4ccccc4N1c1ccccc21)C)=C1N(c2ccccc2N1c1ccccc31)C.ClCCl.ClCCl
• 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: 14.4106 ± 0.0013 Å
• b: 20.9 ± 0.0019 Å
• c: 14.5159 ± 0.0013 Å
• α: 90°
• β: 116.061 ± 0.001°
• γ: 90°
• Cell volume: 3927.4 ± 0.6 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.0855
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No