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Information card for entry 7212666
Preview
| Coordinates | 7212666.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 25, 26. 27. 28-tetratetrdecoxycalix(4)arene |
|---|---|
| Formula | C84 H136 O4 |
| Calculated formula | C84 H136 O4 |
| SMILES | O(c1c2Cc3c(OCCCCCCCCCCCCCC)c(Cc4c(OCCCCCCCCCCCCCC)c(Cc5c(OCCCCCCCCCCCCCC)c(Cc1ccc2)ccc5)ccc4)ccc3)CCCCCCCCCCCCCC |
| 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 | 9.844 ± 0.0002 Å |
| b | 19.4582 ± 0.0005 Å |
| c | 39.7503 ± 0.0009 Å |
| α | 78.821 ± 0.002° |
| β | 88.8704 ± 0.0019° |
| γ | 88.114 ± 0.002° |
| Cell volume | 7464.8 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.107 |
| Residual factor for significantly intense reflections | 0.0612 |
| Weighted residual factors for significantly intense reflections | 0.1619 |
| Weighted residual factors for all reflections included in the refinement | 0.1881 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 1.54184 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. |
7212666.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. |
7212666.cif |
| 93202 | 2014-01-12 | cif/ Adding structures of 7212666, 7212667, 7212668 via cif-deposit CGI script. |
7212666.cif |
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Users of the data should acknowledge the original authors of the
structural data.