Information card for entry 1575654

Structure parameters

• Formula: C57 H78 Cl2 N4 P2
• Calculated formula: C57 H78 Cl2 N4 P2
• Title of publication: Büchner-type ring expansion of aromatic main-group biradicaloids toward phosphorus radical-derived NIR-II photothermal materials.
• Authors of publication: Liu, Shihua; Zheng, Shunlin; Lin, Jieli; Grützmacher, Hansjörg; Su, Cheng-Yong; Li, Zhongshu
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 40
• Pages of publication: 18775 - 18782
• a: 25.5025 ± 0.0004 Å
• b: 23.9957 ± 0.0002 Å
• c: 25.7921 ± 0.0004 Å
• α: 90°
• β: 118.148 ± 0.002°
• γ: 90°
• Cell volume: 13916.8 ± 0.4 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.2229
• Weighted residual factors for all reflections included in the refinement: 0.2286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No