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Information card for entry 1518700
Preview
| Coordinates | 1518700.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C82 H88 N4 O12 |
|---|---|
| Calculated formula | C82 H88 N4 O12 |
| SMILES | O=C(OCC)C.O1c2ccc(C3(c4[nH]c(cc4)C(c4[nH]c(C(c5[nH]c(C(c6[nH]c3cc6)(C)C)cc5)(C)c3ccc(OCCOc5c6Cc7c(OCC(=O)OCC)c(Cc8c(OCC1)c(ccc8)Cc1c(OCC(=O)OCC)c(Cc5ccc6)ccc1)ccc7)cc3)cc4)(C)C)C)cc2 |
| Title of publication | Cone Calix[4]arene Diethyl Ester Strapped Calix[4]pyrrole: A Selective Receptor for the Fluoride Anion. |
| Authors of publication | Kim, Sung Kuk; Lynch, Vincent M.; Sessler, Jonathan L. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 23 |
| Pages of publication | 6128 |
| a | 12.572 ± 0.003 Å |
| b | 14.553 ± 0.004 Å |
| c | 20.155 ± 0.004 Å |
| α | 96.735 ± 0.004° |
| β | 103.439 ± 0.005° |
| γ | 101.565 ± 0.005° |
| Cell volume | 3461.4 ± 1.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.1668 |
| Residual factor for significantly intense reflections | 0.0846 |
| Weighted residual factors for significantly intense reflections | 0.1757 |
| Weighted residual factors for all reflections included in the refinement | 0.2174 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518700.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518700.cif |
| 131310 | 2015-02-07 | cif/ Adding structures of 1518700 via cif-deposit CGI script. |
1518700.cif |
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Users of the data should acknowledge the original authors of the
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