Information card for entry 7134857

Structure parameters

• Formula: C54.05 H50.1 Cl0.1 N2
• Calculated formula: C54.05 H50.1 Cl0.1 N2
• Title of publication: Positional isomerism-directed formation of hydrogen-bonded organic frameworks with distinct single-crystal transformation pathways.
• Authors of publication: Yang, Wenyan; Li, Lele; Xue, Xinlei; Deng, Shengyong; Wei, Peifa
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 70
• Pages of publication: 13113 - 13116
• a: 9.8175 ± 0.0003 Å
• b: 15.0293 ± 0.0009 Å
• c: 15.4757 ± 0.0007 Å
• α: 100.086 ± 0.004°
• β: 106.629 ± 0.004°
• γ: 93.275 ± 0.004°
• Cell volume: 2140.17 ± 0.18 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.2263
• Weighted residual factors for all reflections included in the refinement: 0.2423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No