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Information card for entry 8101825
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| Coordinates | 8101825.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Chemical name | 5,17-Dibromo-25,27-dimethoxy-26-benzoyloxy-28-hydroxycalix[4]arene |
|---|---|
| Formula | C37 H34 Br2 O7 |
| Calculated formula | C37 H34 Br2 O7 |
| SMILES | Brc1cc2c(OC(=O)c3ccccc3)c(c1)Cc1c(OC)c(Cc3c(O)c(Cc4c(OC)c(C2)ccc4)cc(Br)c3)ccc1.O.O |
| Title of publication | Crystal structure of 5,17-dibromo-25,27-dimethoxy-26-benzoyloxy-28- hydroxycalix[4]arene dihydrate, C~37~H~34~Br~2~O~5~ · 2H~2~O |
| Authors of publication | F.-J. Yu; X.-J. Hu; Y. Li; H.-J. Yang; R.-J. Wang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 3 |
| Pages of publication | 460 - 462 |
| a | 9.7444 ± 0.0013 Å |
| b | 10.0592 ± 0.0014 Å |
| c | 18.012 ± 0.002 Å |
| α | 91.663 ± 0.01° |
| β | 99.064 ± 0.01° |
| γ | 104.536 ± 0.009° |
| Cell volume | 1683.3 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1471 |
| Residual factor for significantly intense reflections | 0.0707 |
| Weighted residual factors for significantly intense reflections | 0.1537 |
| Weighted residual factors for all reflections included in the refinement | 0.1801 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8101825.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8101825.cif |
| 176728 | 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 8. |
8101825.cif |
| 107931 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101825.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101825.cif |
| 12564 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101825 via cif-deposit CGI script. |
8101825.cif |
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Users of the data should acknowledge the original authors of the
structural data.