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Information card for entry 7212667
Preview
| Coordinates | 7212667.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 25,26,27,28-tetradodecoxycalix(4)arene |
|---|---|
| Formula | C76 H120 O4 |
| Calculated formula | C76 H120 O4 |
| SMILES | O(c1c2Cc3c(OCCCCCCCCCCCC)c(Cc4c(OCCCCCCCCCCCC)c(Cc5c(OCCCCCCCCCCCC)c(Cc1ccc2)ccc5)ccc4)ccc3)CCCCCCCCCCCC |
| Title of publication | Mapping out the diversity of interplay of O-alkylated calix[4]arenes |
| Authors of publication | Martin, Adam D.; Sobolev, Alexandre N.; Raston, Colin L. |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 10 |
| Pages of publication | 2666 |
| a | 16.2891 ± 0.0003 Å |
| b | 43.0728 ± 0.0006 Å |
| c | 19.5152 ± 0.0003 Å |
| α | 90° |
| β | 90.418 ± 0.002° |
| γ | 90° |
| Cell volume | 13691.8 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1027 |
| Residual factor for significantly intense reflections | 0.0894 |
| Weighted residual factors for significantly intense reflections | 0.234 |
| Weighted residual factors for all reflections included in the refinement | 0.255 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7212667.cif |
| 180457 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/26. |
7212667.cif |
| 93202 | 2014-01-12 | cif/ Adding structures of 7212666, 7212667, 7212668 via cif-deposit CGI script. |
7212667.cif |
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Users of the data should acknowledge the original authors of the
structural data.