Information card for entry 7237510

Structure parameters

• Formula: C45.12 H29 Cl2.3 F3 Ir N2 O2 S3
• Calculated formula: C45.124 H30.248 Cl2.248 F3 Ir N2 O2 S3
• Title of publication: Substituents engineered deep-red to near-infrared phosphorescence from tris-heteroleptic iridium(iii) complexes for solution processable red-NIR organic light-emitting diodes
• Authors of publication: Kim, Hae Un; Sohn, Sunyoung; Choi, Wanuk; Kim, Minjun; Ryu, Seung Un; Park, Taiho; Jung, Sungjune; Bejoymohandas, K. S.
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 39
• Pages of publication: 10640
• a: 13.243 ± 0.003 Å
• b: 16.245 ± 0.003 Å
• c: 20.886 ± 0.004 Å
• α: 90°
• β: 108.37 ± 0.03°
• γ: 90°
• Cell volume: 4264.3 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0921
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.2519
• Weighted residual factors for all reflections included in the refinement: 0.2617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.9 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No