Information card for entry 7248290

Structure parameters

• Chemical name: CN-PAI-InCz
• Formula: C86 H66 N8 O
• Calculated formula: C86 H66 N8 O
• SMILES: n1(c2cc(ccc2c2cc3c(n(c4c3ccc(c4)C(C)(C)C)c3ccc(cc3)c3nc4c(n3c3ccc(cc3)C#N)c3c(c5c4cccc5)cccc3)cc12)C(C)(C)C)c1ccc(c2nc3c(n2c2ccc(cc2)C#N)c2c(c4c3cccc4)cccc2)cc1.O1CCCC1
• Title of publication: Enhancing OLED emitter efficiency through increased rigidity
• Authors of publication: Godi, Mahendra; Kwon, Hyukmin; Park, Sangwook; Park, Sunwoo; Lee, Hayoon; Lee, Kiho; Park, Jongwook
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 8135 - 8144
• a: 12.8165 ± 0.0002 Å
• b: 31.2237 ± 0.0006 Å
• c: 16.4633 ± 0.0003 Å
• α: 90°
• β: 102.225 ± 0.001°
• γ: 90°
• Cell volume: 6438.9 ± 0.2 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 4
• 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: 0.0716
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No