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Information card for entry 8101999
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| Coordinates | 8101999.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Chemical name | 5,11,17,23-tetrabromo-25,27-dihydroxy-26,28-dimethoxycalix[4]arene |
|---|---|
| Formula | C30 H24 Br4 O4 |
| Calculated formula | C30 H24 Br4 O4 |
| SMILES | Brc1cc2c(OC)c(Cc3c(O)c(Cc4c(OC)c(Cc5c(O)c(C2)cc(Br)c5)cc(Br)c4)cc(Br)c3)c1 |
| Title of publication | Crystal structure of 5,11,17,23-tetrabromo-25,27-dihydroxy-26,28-dimethoxycalix [4]arene, C~30~H~24~Br~4~O~4~ |
| Authors of publication | Luo, Y.-H.; Hu, X.-J.; Liu, J.-K.; Zhang, H.; Li, Y.; Yang, H.-J.; Wang, R.-J. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 3 |
| Pages of publication | 327 - 328 |
| a | 9.8096 ± 0.0014 Å |
| b | 27.121 ± 0.006 Å |
| c | 11.41 ± 0.003 Å |
| α | 90° |
| β | 110.31 ± 0.014° |
| γ | 90° |
| Cell volume | 2846.9 ± 1.1 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.2429 |
| Residual factor for significantly intense reflections | 0.068 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1263 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| 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. |
8101999.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. |
8101999.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. |
8101999.cif |
| 107950 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101999.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101999.cif |
| 12738 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101999 via cif-deposit CGI script. |
8101999.cif |
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Users of the data should acknowledge the original authors of the
structural data.