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Information card for entry 2010405
Preview
| Coordinates | 2010405.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C54 H54 O12 |
|---|---|
| Calculated formula | C54 H54 O12 |
| SMILES | CCOC(=O)COc1c2COCc3cc(cc(c3OCC(=O)OCC)COCc3c(c(COCc1cc(c2)c1ccccc1)cc(c3)c1ccccc1)OCC(=O)OCC)c1ccccc1 |
| Title of publication | 7,15,23-Triphenyl-25,26,27-triethylester-2,3,10,11,18,19-hexahomo-3,9,11-trioxacalix[3]arene in a Partial-Cone Conformation |
| Authors of publication | Khrifi, Saad; Guelzim, Abdelhalim; Baert, Francois; Mussrabi, Mamoun; Asfari, Zouhair; Vicens, Jacques |
| Journal of publication | Acta Crystallographica, Section C: Crystal Structure Communications |
| Year of publication | 1995 |
| Journal volume | 51 |
| Journal issue | 1 |
| Pages of publication | 153 - 157 |
| a | 16.15 ± 0.006 Å |
| b | 16.842 ± 0.009 Å |
| c | 19.599 ± 0.007 Å |
| α | 69.02 ± 0.05° |
| β | 80.85 ± 0.04° |
| γ | 70.91 ± 0.06° |
| Cell volume | 4698 Å3 |
| Cell temperature | 293 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 significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.059 |
| Diffraction radiation wavelength | 0.71063 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 2003172 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2010405.cif |
| 218378 | 2019-09-17 | cif/2/ Marked entry 2003172 as a duplicate of entry 2010405. Updated entries with the information that was exclusive to their duplicate. |
2010405.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2010405.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. |
2010405.cif |
| 481 | 2008-11-20 | Changing volume number in numerous Acta Cryst. C published CIFs from 'C[0-9]?[0-9]' into '[0-9]?[0-9]'. This makes the COD CIF collection more uniform, and also helps the deposition scripts to spot potential duplicates more accurately. The command for this transformation was: for i in 2/*.cif; \ do ( \ if grep -q '_journal_volume *C' $i && \ grep -q '_journal_name_full .*Acta *Cryst' $i; \ then \ echo === $i ===; \ perl -i -pe 's/_journal_volume *C/_journal_volume /' $i; \ perl -i -pe \ "s/_journal_name_full .*/_journal_name_full 'Acta Crystallographica Section C'/" $i ; \ fi \ ) done |
2010405.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
2010405.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
2010405.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
2010405.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
2010405.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.