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Information card for entry 7152363
Preview
| Coordinates | 7152363.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | cone-3 |
|---|---|
| Formula | C57 H66 O6 |
| Calculated formula | C57 H66 O6 |
| SMILES | O(c1c2cc(cc1COCc1c(OCc3ccccc3)c(cc(c1)C(C)(C)C)COCc1c(OCc3ccccc3)c(cc(c1)C(C)(C)C)COC2)C(C)(C)C)Cc1ccccc1 |
| Title of publication | Hexahomotrioxacalix[3]arene derivatives as ionophores for molecular recognition of dopamine, serotonin and phenylethylamine. |
| Authors of publication | Ni, Xin-Long; Rahman, Shofiur; Wang, Shi; Jin, Cheng-Cheng; Zeng, Xi; Hughes, David L.; Redshaw, Carl; Yamato, Takehiko |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2012 |
| Journal volume | 10 |
| Journal issue | 23 |
| Pages of publication | 4618 - 4626 |
| a | 27.9648 ± 0.0013 Å |
| b | 9.851 ± 0.0006 Å |
| c | 34.664 ± 0.0017 Å |
| α | 90° |
| β | 101.179 ± 0.004° |
| γ | 90° |
| Cell volume | 9368.1 ± 0.9 Å3 |
| Cell temperature | 140 ± 1 K |
| Ambient diffraction temperature | 140 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | A 1 2/a 1 |
| Hall space group symbol | -A 2ya |
| Residual factor for all reflections | 0.0872 |
| Residual factor for significantly intense reflections | 0.0772 |
| Weighted residual factors for significantly intense reflections | 0.1336 |
| Weighted residual factors for all reflections included in the refinement | 0.1385 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.243 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7152363.cif |
| 180309 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/23. |
7152363.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152363.cif |
| 60479 | 2012-06-14 | cif/ Adding structures of 7152363, 7152364 via cif-deposit CGI script. |
7152363.cif |
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Users of the data should acknowledge the original authors of the
structural data.