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Information card for entry 8102192
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| Coordinates | 8102192.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Chemical name | 5,17-dibromo-25,26,27,28-tetramethoxycalix[4]arene |
|---|---|
| Formula | C32 H30 Br2 O4 |
| Calculated formula | C32 H30 Br2 O4 |
| SMILES | Brc1cc2c(OC)c(Cc3c(OC)c(Cc4c(OC)c(Cc5c(OC)c(C2)ccc5)cc(Br)c4)ccc3)c1 |
| Title of publication | Crystal structure of 5,17-dibromo-25,26,27,28-tetramethoxycalix[4] arene, C~32~H~30~Br~2~O~4~ |
| Authors of publication | Hu, Xiao-Jun; Zhang, Pin; Li, Yong; Yang, Hai-Jun; Wang, Ru-Ji |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2007 |
| Journal volume | 222 |
| Journal issue | 4 |
| Pages of publication | 405 - 406 |
| a | 11.9369 ± 0.0018 Å |
| b | 12.3316 ± 0.0013 Å |
| c | 20.268 ± 0.002 Å |
| α | 90° |
| β | 106.197 ± 0.012° |
| γ | 90° |
| Cell volume | 2865.1 ± 0.6 Å3 |
| Cell temperature | 293 ± 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1011 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.0908 |
| Weighted residual factors for all reflections included in the refinement | 0.1053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
8102192.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. |
8102192.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. |
8102192.cif |
| 108390 | 2014-03-31 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102192.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102192.cif |
| 12931 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102192 via cif-deposit CGI script. |
8102192.cif |
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Users of the data should acknowledge the original authors of the
structural data.