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Information card for entry 1100653
Preview
| Coordinates | 1100653.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C44 H54 O9 |
|---|---|
| Calculated formula | C44 H54 O9 |
| SMILES | c1(c2cccc1Cc1cccc3c1OCCOCCOCCOCCOCCOc1c(Cc4cccc(C3)c4O)cccc1C2)OCCOC(C)(C)C |
| Title of publication | Crystal Structure of 25-(2-tert-Butoxyethoxy)-27-hydroxycalix[4]arene-crown-6 in the Cone Conformation |
| Authors of publication | Guillon, Jean; Leger, Jean-Michel; Sonnet, Pascal; Jarry, Christian |
| Journal of publication | Analytical Sciences: X-ray Structure Analysis Online |
| Year of publication | 2003 |
| Journal volume | 19 |
| Pages of publication | x9 - x10 |
| a | 10.214 ± 0.001 Å |
| b | 12.734 ± 0.005 Å |
| c | 16.062 ± 0.002 Å |
| α | 84.74 ± 0.02° |
| β | 87.84 ± 0.01° |
| γ | 75.77 ± 0.02° |
| Cell volume | 2016.2 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1052 |
| Residual factor for significantly intense reflections | 0.088 |
| Weighted residual factors for significantly intense reflections | 0.2599 |
| Weighted residual factors for all reflections included in the refinement | 0.2807 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1100653.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1100653.cif |
| 175137 | 2016-01-27 | cif/1/10/ (antanas@kurmis) Updating bibliography for entries 1100653, 1100654, 1100655. |
1100653.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
1100653.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1100653.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. |
1100653.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/' |
1100653.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
1100653.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. |
1100653.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) |
1100653.cif |
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Users of the data should acknowledge the original authors of the
structural data.