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Information card for entry 1507069
Preview
| Coordinates | 1507069.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C49.5 H66.5 Na O5 |
|---|---|
| Calculated formula | C49.5 H66.5 Na O5 |
| SMILES | C(=C(\c1cc(C(C)(C)C)ccc1[OH]1)c2c([O]3C)ccc(c2)C(C)(C)C)(\c2c(O[Na]134[O]1CCCC1)ccc(c2)C(C)(C)C)c1c([O]4C)ccc(c1)C(C)(C)C |
| Title of publication | Selective syntheses of partially etherified derivatives of tetrakis(2-hydroxyphenyl)ethene. An alternative to the calix[4]arene ligand system. |
| Authors of publication | Fujita, Megumi; Qi, Guizhong; Verkerk, Udo H.; Dzwiniel, Trevor L.; McDonald, Robert; Stryker, Jeffrey M. |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 16 |
| Pages of publication | 2653 - 2656 |
| a | 11.246 ± 0.0007 Å |
| b | 14.8004 ± 0.0009 Å |
| c | 16.0461 ± 0.001 Å |
| α | 109.146 ± 0.0012° |
| β | 90.7286 ± 0.0012° |
| γ | 109.001 ± 0.0011° |
| Cell volume | 2364.1 ± 0.3 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.1299 |
| Residual factor for significantly intense reflections | 0.0938 |
| Weighted residual factors for significantly intense reflections | 0.2611 |
| Weighted residual factors for all reflections included in the refinement | 0.298 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507069.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. |
1507069.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507069.cif |
| 51652 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507067, 1507068, 1507069 via cif-deposit CGI script. |
1507069.cif |
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