Information card for entry 7126691

Structure parameters

• Formula: C52 H30 Ir N3 O2 S2
• Calculated formula: C52 H30 Ir N3 O2 S2
• SMILES: [Ir]123(OC(=O)c4cccc5ccc[n]1c45)([n]1c4ccccc4c4ccccc4c1c1sc4c(cccc4)c21)[n]1c2ccccc2c2ccccc2c1c1sc2c(cccc2)c31
• Title of publication: Efficient near-infrared luminescence from bis-cyclometalated iridium(iii) complexes with rigid quinoline-derived ancillary ligands.
• Authors of publication: Lai, Po-Ni; Yoon, Sungwon; Teets, Thomas S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 62
• Pages of publication: 8754 - 8757
• a: 11.6553 ± 0.0005 Å
• b: 17.7049 ± 0.0007 Å
• c: 21.3456 ± 0.0009 Å
• α: 90°
• β: 98.312 ± 0.001°
• γ: 90°
• Cell volume: 4358.5 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No