Information card for entry 7005240

Structure parameters

• Formula: C74 H55 Cl6 Ir N2 O3
• Calculated formula: C74 H55 Cl6 Ir N2 O3
• SMILES: [Ir]123([O]=C(C=C(O1)C)C)([n]1c(c4c2c(c2c(c4c4ccccc4)c4cccc5cccc2c45)c2ccccc2)cccc1)[n]1c(c2c3c(c3c(c2c2ccccc2)c2cccc4cccc3c24)c2ccccc2)cccc1.ClCCl.ClCCl.ClCCl.O
• Title of publication: Synthesis, structure and electroluminescent properties of cyclometalated iridium complexes possessing sterically hindered ligands.
• Authors of publication: Velusamy, Marappan; Thomas, K. R. Justin; Chen, Chih-Hsin; Lin, Jiann T.; Wen, Yuh S.; Hsieh, Wan-Ting; Lai, Chin-Hung; Chou, Pi-Tai
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 28
• Pages of publication: 3025 - 3034
• a: 12.2327 ± 0.0004 Å
• b: 13.1476 ± 0.0004 Å
• c: 20.8703 ± 0.0006 Å
• α: 83.244 ± 0.002°
• β: 73.803 ± 0.001°
• γ: 77.343 ± 0.001°
• Cell volume: 3139.3 ± 0.17 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No