Information card for entry 7223322

Structure parameters

• Formula: C51 H42 Cl2 F6 Ir N4 O2 P
• Calculated formula: C51 H42 Cl2 F6 Ir N4 O2 P
• SMILES: [Ir]123([n]4ccccc4c4ccccc24)([n]2ccccc2c2ccccc32)[n]2ccc(cc2c2[n]1ccc(c2)/C=C/c1ccccc1OC)/C=C/c1ccccc1OC.C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Cyclometalated iridium(iii) complexes of (aryl)ethenyl functionalized 2,2′-bipyridine: synthesis, photophysical properties and trans‒cis isomerization behavior
• Authors of publication: Sinha, Soumalya; Mandal, Soumik; Gupta, Parna
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 120
• Pages of publication: 99529
• a: 18.773 ± 0.006 Å
• b: 13.362 ± 0.004 Å
• c: 20.727 ± 0.006 Å
• α: 90°
• β: 99.386 ± 0.006°
• γ: 90°
• Cell volume: 5130 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.1464
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1665
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No