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Information card for entry 1100250
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| Coordinates | 1100250.cif |
|---|
| Chemical name | 2,2,2',2',2'',2'',2''',2''',5,5',5'',5'''-Dodecamethyl-4,4':6',4'':6'',4'''-qu ater-1,3-dioxane |
|---|---|
| Formula | C28 H50 O8 |
| Calculated formula | C28 H50 O8 |
| SMILES | C1(O[C@@H]([C@H](CO1)C)[C@H]1OC(O[C@H]([C@@H]1C)[C@@H]1OC(O[C@@H]([C@H]1C)[C@H]1OC(OC[C@@H]1C)(C)C)(C)C)(C)C)(C)C |
| Authors of publication | K.Harms |
| Journal of publication | Private Communication |
| Year of publication | 2002 |
| a | 10.0153 ± 0.001 Å |
| b | 16.3832 ± 0.0016 Å |
| c | 17.871 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2932.32 Å3 |
| Ambient diffraction temperature | 193 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 6.84 |
| Weighted residual factors for significantly intense reflections | 6.84 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 130149 (current) | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
1100250.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1100250.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. |
1100250.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/' |
1100250.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
1100250.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. |
1100250.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) |
1100250.cif |
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Users of the data should acknowledge the original authors of the
structural data.