Information card for entry 1575950

Structure parameters

• Formula: C60.8 H51.6 Cl1.6 N2 O2
• Calculated formula: C60.8 H51.6 Cl1.6 N2 O2
• 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: 25.3554 ± 0.0012 Å
• b: 7.6892 ± 0.0002 Å
• c: 25.5978 ± 0.001 Å
• α: 90°
• β: 116.939 ± 0.005°
• γ: 90°
• Cell volume: 4449.1 ± 0.4 ų
• Cell temperature: 99.97 ± 0.17 K
• Ambient diffraction temperature: 99.97 ± 0.17 K
• Number of distinct elements: 5
• 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: 0.1455
• Residual factor for significantly intense reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No