Information card for entry 7237477

Structure parameters

• Formula: C44 H32 Ir N3 O5 S2
• Calculated formula: C44 H32 Ir N3 O5 S2
• Title of publication: Efficient near-infrared (NIR) polymer light-emitting diodes (PLEDs) based on heteroleptic iridium(iii) complexes with post-modification effects of intramolecular hydrogen bonding or BF2-chelation
• Authors of publication: Fu, Guorui; Zheng, Hao; He, Yani; Li, Wentao; Lü, Xingqiang; He, Hongshan
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 39
• Pages of publication: 10589
• a: 10.767 ± 0.002 Å
• b: 27.035 ± 0.005 Å
• c: 12.935 ± 0.003 Å
• α: 90°
• β: 99.48 ± 0.03°
• γ: 90°
• Cell volume: 3713.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0553
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No