Information card for entry 1568929

Structure parameters

• Formula: C96 H80 Al8 N32 O40
• Calculated formula: C96 H88 Al8 N32 O40
• SMILES: O1[Al]2345[OH][Al]67([O]=C1c1c(cncc1)N)(OC(=[O]2)c1c(cncc1)N)[OH][Al]12([O]=C(O[Al]89([OH]1)([OH][Al]1%10([O]=C(O[Al]%11%12([OH]1)([OH][Al]1%13([O]=C(O[Al]([OH]1)([OH]4)([O]=C(O3)c1c(cncc1)N)([O]=C(O%13)c1c(cncc1)N)OC(=[O]5)c1c(cncc1)N)c1c(cncc1)N)(OC(=[O]%11)c1c(cncc1)N)[O]=C(O%12)c1c(cncc1)N)[O]=C(O%10)c1c(cncc1)N)c1c(cncc1)N)([O]=C(O8)c1c(cncc1)N)OC(=[O]9)c1c(cncc1)N)[O]=C(O2)c1c(cncc1)N)c1c(cncc1)N)([O]=C(O6)c1c(cncc1)N)OC(=[O]7)c1c(cncc1)N
• Title of publication: Accurate binding of porous aluminum molecular ring catalysts with the substrate.
• Authors of publication: Luo, Dan; Xiao, Han; Zhang, Min-Yi; Li, Shang-Da; He, Liang; Lv, Hong; Li, Chun-Sen; Lin, Qi-Pu; Fang, Wei-Hui; Zhang, Jian
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 5396 - 5404
• a: 23.0719 ± 0.0003 Å
• b: 23.0719 ± 0.0003 Å
• c: 14.7983 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7877.3 ± 0.3 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 97
• Hermann-Mauguin space group symbol: I 4 2 2
• Hall space group symbol: I 4 2
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.2046
• Weighted residual factors for all reflections included in the refinement: 0.2193
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No