Information card for entry 1575657

Structure parameters

• Formula: C81 H94 Cl2 F4 N4 P2
• Calculated formula: C81 H94 Cl2 F4 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: 13.0129 ± 0.0001 Å
• b: 24.5134 ± 0.0001 Å
• c: 24.1033 ± 0.0001 Å
• α: 90°
• β: 102.906 ± 0.001°
• γ: 90°
• Cell volume: 7494.49 ± 0.08 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0615
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No