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Information card for entry 4125761
Preview
| Coordinates | 4125761.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C92 H100 Cl10 N12 O12 |
|---|---|
| Calculated formula | C92 H100 Cl10 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 | 18.036 ± 0.004 Å |
| b | 14.73 ± 0.003 Å |
| c | 39.096 ± 0.008 Å |
| α | 90° |
| β | 98.71 ± 0.03° |
| γ | 90° |
| Cell volume | 10267 ± 4 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1292 |
| Residual factor for significantly intense reflections | 0.1145 |
| Weighted residual factors for significantly intense reflections | 0.3043 |
| Weighted residual factors for all reflections included in the refinement | 0.3151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.013 |
| 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. |
4125761.cif |
| 193136 | 2017-03-04 | cif/ Adding structures of 4125761 via cif-deposit CGI script. |
4125761.cif |
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Users of the data should acknowledge the original authors of the
structural data.