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Information card for entry 1503890
Preview
| Coordinates | 1503890.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H32 Cl2 O6 |
|---|---|
| Calculated formula | C29 H32 Cl2 O6 |
| SMILES | O(c1cc2C3(C)c4cc(OC)c(OC)cc4C(C)(c2cc1OC)c1c3cc(OC)c(OC)c1)C.ClCCl |
| Title of publication | X-ray structural characterization of charge delocalization onto the three equivalent benzenoid rings in hexamethoxytriptycene cation radical. |
| Authors of publication | Chebny, Vincent J.; Navale, Tushar S.; Shukla, Ruchi; Lindeman, Sergey V.; Rathore, Rajendra |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 11 |
| Pages of publication | 2253 - 2256 |
| a | 15.8842 ± 0.0003 Å |
| b | 8.8279 ± 0.0002 Å |
| c | 18.5716 ± 0.0004 Å |
| α | 90° |
| β | 95.747 ± 0.001° |
| γ | 90° |
| Cell volume | 2591.1 ± 0.09 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0497 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1349 |
| Weighted residual factors for all reflections included in the refinement | 0.1361 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1503890.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. |
1503890.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503890.cif |
| 39174 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503890 via cif-deposit CGI script. |
1503890.cif |
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Users of the data should acknowledge the original authors of the
structural data.