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Information card for entry 4133961
Preview
| Coordinates | 4133961.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C68 H66 Cl6 O10 |
|---|---|
| Calculated formula | C68 H66 Cl6 O10 |
| SMILES | O(c1c2c3c(cc1)c(c(OC)cc3)Cc1c3c(c(c(OC)cc3)Cc3c(OC)ccc4c(c(OC)ccc34)Cc3c4c(c(c(OC)cc4)Cc4c(OC)ccc5c4ccc(OC)c5C2)ccc3OC)ccc1OC)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Prismarenes: A New Class of Macrocyclic Hosts Obtained by Templation in a Thermodynamically Controlled Synthesis. |
| Authors of publication | Della Sala, Paolo; Del Regno, Rocco; Talotta, Carmen; Capobianco, Amedeo; Hickey, Neal; Geremia, Silvano; De Rosa, Margherita; Spinella, Aldo; Soriente, Annunziata; Neri, Placido; Gaeta, Carmine |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| Journal volume | 142 |
| Journal issue | 4 |
| Pages of publication | 1752 - 1756 |
| a | 13.171 ± 0.003 Å |
| b | 13.404 ± 0.0013 Å |
| c | 17.673 ± 0.0011 Å |
| α | 76.093 ± 0.007° |
| β | 80.772 ± 0.006° |
| γ | 88.492 ± 0.004° |
| Cell volume | 2989.2 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0468 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1143 |
| Weighted residual factors for all reflections included in the refinement | 0.1169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.7 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4133961.cif |
| 247528 | 2020-02-04 | cif/ Updating files of 4133958, 4133959, 4133960, 4133961, 4133962 Original log message: Adding full bibliography for 4133958--4133962.cif. |
4133961.cif |
| 246881 | 2020-01-16 | cif/ Adding structures of 4133961 via cif-deposit CGI script. |
4133961.cif |
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Users of the data should acknowledge the original authors of the
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