Information card for entry 7129265

Structure parameters

• Formula: C54 H44 Cd Cl2 N12 O8
• Calculated formula: C54 H44 Cd Cl2 N12 O8
• Title of publication: Cd-MOF: Specific adsorption selectivity for linear alkyne (propyne, 2-butyne and phenylacetylene) molecules
• Authors of publication: Jin, Guo-Xia; Wang, Teng; Yue, Tai-Xing; Wang, Xiaokang; Dai, Fangna; Wu, Xiang-Wen; Liu, Qi-Kui; Ma, Jian-ping
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 15.8548 ± 0.0003 Å
• b: 15.8548 ± 0.0003 Å
• c: 21.4208 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5384.65 ± 0.19 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No