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Information card for entry 1504494
Preview
| Coordinates | 1504494.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C66 H70 O4 |
|---|---|
| Calculated formula | C66 H70 O4 |
| SMILES | O=C(c1ccc(c2c(c3ccc(cc3)c3c(cccc3c3ccc(cc3)C(=O)CCCCC)c3ccc(cc3)C(=O)CCCCC)c(ccc2)c2ccc(cc2)C(=O)CCCCC)cc1)CCCCC |
| Title of publication | Duplexiphane: a polyaromatic receptor containing two adjoined Delta-shaped cavities for an efficient hopping of a single silver cation. |
| Authors of publication | Emond, Susanna J.; Debroy, Paromita; Rathore, Rajendra |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 3 |
| Pages of publication | 389 - 392 |
| a | 16.718 ± 0.0007 Å |
| b | 15.2165 ± 0.0007 Å |
| c | 21.5287 ± 0.0009 Å |
| α | 90° |
| β | 105.615 ± 0.002° |
| γ | 90° |
| Cell volume | 5274.5 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0495 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1192 |
| Weighted residual factors for all reflections included in the refinement | 0.1218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1504494.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. |
1504494.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504494.cif |
| 42112 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504494 via cif-deposit CGI script. |
1504494.cif |
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