Information card for entry 7709625

Structure parameters

• Formula: C16 H20 Mo12 N24 O28
• Calculated formula: C16 H20 Mo12 N24 O28
• SMILES: [Mo]12345([Mo]678([O]1[Mo]19%10%11([Mo]%12%13%14([O]7[Mo]7%15([Mo]%16%17%18([O]%19[Mo]%20%21([Mo]%22%23%24([O]1[Mo]1%25([Mo]%26([O]2[Mo]2%27([Mo]%19([O]62)(O%27)([O]7%16)(=O)[n]2[n]%18[nH]cc2)([O]%20%22)(=O)[n]2n%26ccn2)([O]41)([O]%23%25)(=O)[n]1[n]5cc[nH]1)(=O)([n]1[n]%11[nH]cc1)[n]1n%24ncc1)(O%21)=O)([O]9%12)(=O)n1[n]%17ncc1)([O]%13%15)=O)(=O)([n]1n8ncc1)[n]1[n]%14[nH]cc1)(O%10)=O)=O)(O3)=O)=O
• Title of publication: Isolated molybdenum-based microporous POMs for selective adsorption of gases
• Authors of publication: Deng, Lan; Lin, Rong-Yan; Zhou, Zhao-Hui
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 17.2669 ± 0.0002 Å
• b: 20.0855 ± 0.0003 Å
• c: 19.2031 ± 0.0003 Å
• α: 90°
• β: 98.753 ± 0.001°
• γ: 90°
• Cell volume: 6582.35 ± 0.16 ų
• Cell temperature: 99.8 ± 0.8 K
• Ambient diffraction temperature: 99.8 ± 0.8 K
• Number of distinct elements: 5
• 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: 0.044
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No