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Information card for entry 1568929
Preview
| Coordinates | 1568929.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284230 (current) | 2023-06-05 | cif/ Updating files of 1568928, 1568929, 1568930, 1568931 Original log message: Adding full bibliography for 1568928--1568931.cif. |
1568929.cif |
| 282791 | 2023-04-22 | cif/ Adding structures of 1568928, 1568929, 1568930, 1568931 via cif-deposit CGI script. |
1568929.cif |
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Users of the data should acknowledge the original authors of the
structural data.