Information card for entry 1575952

Structure parameters

• Formula: C82 H80 N2
• Calculated formula: C82 H80 N2
• Title of publication: Dual-channel deep-NIR-emissive N-embedded PAHs with hybridized local and charge-transfer excited-state.
• Authors of publication: Li, Zuhao; Zhou, Zhiruo; Yang, Kun; Yao, Yifan; Zhai, Yaxin; Wang, Dong; Zeng, Zebing
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 36
• Pages of publication: 16792 - 16800
• a: 10.0703 ± 0.0002 Å
• b: 14.3818 ± 0.0003 Å
• c: 22.0499 ± 0.0005 Å
• α: 105.166 ± 0.001°
• β: 98.44 ± 0.001°
• γ: 91.382 ± 0.001°
• Cell volume: 3042.32 ± 0.11 ų
• Cell temperature: 150.15 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No