Information card for entry 7247409

Structure parameters

• Formula: C36 H31 Mo6 N18 O16
• Calculated formula: C36 H31 Mo6 N18 O16
• SMILES: [Mo]1234(O[Mo]56(O[Mo]7(O[Mo]89(O[Mo]%10(O[Mo](O1)(O%10)([n]1[n]2c2c([nH]1)cccc2)(=O)[n]1[n]4c2ccccc2[nH]1)(=O)([n]1[n]8[nH]c4ccccc14)[n]1[n]9[nH]c2c1cccc2)(O7)=O)([n]1[n]6c2c([nH]1)cccc2)([n]1[n]5c2c([nH]1)cccc2)=O)(=O)O3)=O.O
• Title of publication: Hexnuclear, octanuclear, dodecanuclear, and hexadecnuclear polyoxomolybdenum(v)-based porous materials for selective adsorption of gases
• Authors of publication: Lin, Rong-Yan; Dai, Ru-Dan; Dong, Xin; Zhou, Zhao-Hui
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 42
• Pages of publication: 5942 - 5950
• a: 11.1739 ± 0.0002 Å
• b: 12.6845 ± 0.0003 Å
• c: 27.1349 ± 0.0006 Å
• α: 83.745 ± 0.002°
• β: 81.094 ± 0.002°
• γ: 84.215 ± 0.002°
• Cell volume: 3763.17 ± 0.14 ų
• Cell temperature: 99.98 ± 0.11 K
• Ambient diffraction temperature: 99.98 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.221
• Weighted residual factors for all reflections included in the refinement: 0.231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No