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Information card for entry 4033237
Preview
| Coordinates | 4033237.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C138 H202 N10 O26 |
|---|---|
| Calculated formula | C138 H202 N10 O26 |
| SMILES | c12c(cc(c(c1)C1c3c(O)cc(O)c(c3)C3c4c(O)cc(O)c(c4)C4c5c(O)cc(O)c(c5)C2CCCCCCCCCCC2c5c(O)cc(c(C(c6c(cc(c(c6)C(c6c(O)cc(O)c(C(c7c(O)cc(O)c2c7)CCCCCCCCCC1)c6)CCCCCCCCCC3)O)O)CCCCCCCCCC4)c5)O)O)O.CN(C)C=O.CN(C)C=O.C(=O)N(C)C.CN(C)C=O.CN(C)C=O.c1ccccc1.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.c1ccccc1 |
| Title of publication | Synthesis and Structure of Feet-to-Feet Connected Bisresorcinarenes. |
| Authors of publication | Shimoyama, Daisuke; Ikeda, Toshiaki; Sekiya, Ryo; Haino, Takeharu |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 24 |
| Pages of publication | 13220 - 13230 |
| a | 12.148 ± 0.003 Å |
| b | 38.603 ± 0.008 Å |
| c | 15.251 ± 0.003 Å |
| α | 90° |
| β | 108.773 ± 0.003° |
| γ | 90° |
| Cell volume | 6771 ± 3 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.112 |
| Residual factor for significantly intense reflections | 0.0823 |
| Weighted residual factors for significantly intense reflections | 0.2175 |
| Weighted residual factors for all reflections included in the refinement | 0.237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4033237.cif |
| 204797 | 2018-01-06 | cif/ Updating files of 4033235, 4033236, 4033237, 4033238, 4033239 Original log message: Adding full bibliography for 4033235--4033239.cif. |
4033237.cif |
| 203835 | 2017-12-01 | cif/ Adding structures of 4033235, 4033236, 4033237, 4033238, 4033239 via cif-deposit CGI script. |
4033237.cif |
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Users of the data should acknowledge the original authors of the
structural data.