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Information card for entry 2204043
Preview
| Coordinates | 2204043.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 25,27-Bis(benzyloxy)-26,28-dihydroxycalix[4]arene |
|---|---|
| Formula | C42 H36 O4 |
| Calculated formula | C42 H36 O4 |
| SMILES | C1c2c(c(Cc3c(O)c(Cc4c(c(Cc5c(O)c1ccc5)ccc4)OCc1ccccc1)ccc3)ccc2)OCc1ccccc1 |
| Title of publication | 25,27-Bis(benzyloxy)-26,28-dihydroxycalix[4]arene |
| Authors of publication | Bolte, Michael; Sakhaii, Peyman |
| Journal of publication | Acta Crystallographica, Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 8 |
| Pages of publication | o1359 - o1360 |
| a | 10.3942 ± 0.0008 Å |
| b | 12.501 ± 0.001 Å |
| c | 14.348 ± 0.001 Å |
| α | 74.028 ± 0.004° |
| β | 73.954 ± 0.004° |
| γ | 65.501 ± 0.005° |
| Cell volume | 1602.7 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1039 |
| Residual factor for significantly intense reflections | 0.0598 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.1336 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301803 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/20 Each referenced PubChem compound corresponds to the full crystal structure. |
2204043.cif |
| 277834 | 2022-09-14 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
2204043.cif |
| 201973 | 2017-10-13 | cif/2/ Marking COD entries in range 2/20 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2204043.cif |
| 176774 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20. |
2204043.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2204043.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2204043.cif |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2204043.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2204043.cif |
| 321 | 2008-03-30 | Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr. |
2204043.cif |
| 101 | 2008-02-08 | Renaming the '_[local]_cod_original_file' tag into '_[local]_cod_data_source_file'. This reflects better the actual usage of the mentioned files -- they were used for data extraction, but not as originals for verbatim copying. |
2204043.cif |
| 87 | 2008-02-04 | Adding CIF files from ActaE2004-Issues-4-12/ (1465 files). |
2204043.cif |
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Users of the data should acknowledge the original authors of the
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