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Information card for entry 4125762
Preview
| Coordinates | 4125762.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C90 H93 Cl9 N12 O12 |
|---|---|
| Calculated formula | C90 H93 Cl9 N12 O12 |
| Title of publication | Molecular Barrel by a Hooping Strategy: Synthesis, Structure, and Selective CO2 Adsorption Facilitated by Lone Pair-π Interactions. |
| Authors of publication | Wang, Qi-Qiang; Luo, Na; Wang, Xu-Dong; Ao, Yu-Fei; Chen, Yi-Fan; Liu, Jun-Min; Su, Cheng-Yong; Wang, De-Xian; Wang, Mei-Xiang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 2 |
| Pages of publication | 635 - 638 |
| a | 15.087 ± 0.005 Å |
| b | 17.675 ± 0.005 Å |
| c | 18.954 ± 0.005 Å |
| α | 90.351 ± 0.009° |
| β | 101.081 ± 0.006° |
| γ | 114.785 ± 0.005° |
| Cell volume | 4482 ± 2 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 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 | 0.1331 |
| Residual factor for significantly intense reflections | 0.1113 |
| Weighted residual factors for significantly intense reflections | 0.2245 |
| Weighted residual factors for all reflections included in the refinement | 0.2374 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.198 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4125762.cif |
| 288540 | 2023-12-24 | Corrected misspelt variants of the '_computing_publication_material' data name in multiple entries. |
4125762.cif |
| 193137 | 2017-03-04 | cif/ Adding structures of 4125762 via cif-deposit CGI script. |
4125762.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.