Information card for entry 1575780

Structure parameters

• Formula: C77 H41 Fe3 N3 O16
• Calculated formula: C77 H41 Fe3 N3 O16
• Title of publication: Efficient capture of trace benzene vapor by metal-organic frameworks modified with macrocyclic pyridyl ligands.
• Authors of publication: Liang, Gang; Chen, De-Jian; Long, Zhu-Jun; Zhuo, Hao; Zhong, Xiao-Feng; Chen, Xiong-Hai; Shao, Huai-Yu; Mo, Zong-Wen; Chen, Xiao-Ming
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 42
• Pages of publication: 19867 - 19875
• a: 19.4911 ± 0.0012 Å
• b: 19.4911 ± 0.0012 Å
• c: 11.4691 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3773.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 187
• Hermann-Mauguin space group symbol: P -6 m 2
• Hall space group symbol: P -6 2
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.2085
• Weighted residual factors for all reflections included in the refinement: 0.2179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No