Information card for entry 4349835

Structure parameters

• Formula: C81 H69 Cd2 Cl2 N14 O10
• Calculated formula: C81 H67 Cd2 Cl2 N14 O10
• Title of publication: A series of porous interpenetrating metal‒organic frameworks based on fluorescent ligands for nitroaromatic explosive detection
• Authors of publication: Zeng, Xiao-Shan; Xu, Hui-Ling; Xu, Yu-Ci; Li, Xiao-Qing; Nie, Zhao-Yang; Gao, Shu-Zhen; Xiao, Dong-Rong
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 1622
• a: 21.0221 ± 0.0005 Å
• b: 17.4201 ± 0.0005 Å
• c: 26.3666 ± 0.0007 Å
• α: 90°
• β: 111.047 ± 0.003°
• γ: 90°
• Cell volume: 9011.5 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.2166
• Weighted residual factors for all reflections included in the refinement: 0.2256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No