Information card for entry 7019662

Structure parameters

• Formula: C44 H37 Cl4 F3 Ir N3 O3
• Calculated formula: C44 H37 Cl4 F3 Ir N3 O3
• SMILES: [Ir]12345[n]6c(ccc(COC7CC(OCc8ccc([n]1c8)c1ccc(F)cc41)CC(OCc1ccc([n]2c1)c1ccc(F)cc51)C7)c6)c1ccc(F)cc31.ClCCl.ClCCl
• Title of publication: Synthesis of facial cyclometalated iridium(iii) complexes triggered by tripodal ligands.
• Authors of publication: Moriuchi, Toshiyuki; Mao, Lisheng; Wu, Hsyueh-Liang; Ohmura, Satoshi D.; Watanabe, Masami; Hirao, Toshikazu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 31
• Pages of publication: 9519 - 9525
• a: 16.032 ± 0.0005 Å
• b: 14.8771 ± 0.0005 Å
• c: 16.3333 ± 0.0005 Å
• α: 90°
• β: 92.186 ± 0.001°
• γ: 90°
• Cell volume: 3892.8 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No