Information card for entry 7223321

Structure parameters

• Formula: C48 H40 Cl13 Ir N8
• Calculated formula: C48 H40 Cl13 Ir N8
• SMILES: [Ir]123([n]4ccccc4c4ccccc24)([n]2ccccc2c2ccccc32)[n]2ccc(cc2c2[n]1ccc(c2)/C=C/c1nccn1C)/C=C/c1nccn1C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[Cl-]
• 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: 10.188 ± 0.009 Å
• b: 31.26 ± 0.03 Å
• c: 17.715 ± 0.016 Å
• α: 90°
• β: 105.279 ± 0.015°
• γ: 90°
• Cell volume: 5442 ± 9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.1167
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.1988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No