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Information card for entry 4026004
Preview
| Coordinates | 4026004.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C46 H28 Cl4 O8 |
|---|---|
| Calculated formula | C46 H28 Cl4 O8 |
| SMILES | ClCCl.ClCCl.O1c2cc3ccccc3cc2C(=O)Oc2c(C(=O)Oc3c(C(=O)Oc4c(cc5ccccc5c4)C1=O)cc1ccccc1c3)cc1ccccc1c2 |
| Title of publication | Synthesis and Clathrates of Oligomeric 2-O-Naphthoide Macrocycles |
| Authors of publication | Tayel A. AlHujran; Louise N. Dawe; Julie Collins; Paris E. Georghiou |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 971 - 973 |
| a | 40.421 ± 0.012 Å |
| b | 11.179 ± 0.003 Å |
| c | 16.906 ± 0.005 Å |
| α | 90° |
| β | 95.979 ± 0.006° |
| γ | 90° |
| Cell volume | 7598 ± 4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1093 |
| Residual factor for significantly intense reflections | 0.1071 |
| Weighted residual factors for significantly intense reflections | 0.316 |
| Weighted residual factors for all reflections included in the refinement | 0.3185 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.173 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026004.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4026004.cif |
| 178439 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/60. |
4026004.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026004.cif |
| 37413 | 2012-03-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4026004 via cif-deposit CGI script. |
4026004.cif |
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Users of the data should acknowledge the original authors of the
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