Information card for entry 7134622

Structure parameters

• Formula: C56 H40 N4
• Calculated formula: C56 H40 N4
• Title of publication: A V-shaped small molecule-based crystalline nonporous supramolecular organic framework for capturing benzene-based contaminants
• Authors of publication: Chen, Jin-Fa; Wang, Yuxuan; Shi, Bingbing; Yao, Hong; Wei, Tai-Bao; Lin, Qi
• Journal of publication: Chemical Communications
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 54
• Pages of publication: 9912 - 9915
• a: 29.6967 ± 0.0006 Å
• b: 15.1954 ± 0.0003 Å
• c: 8.9495 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4038.49 ± 0.15 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No