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Information card for entry 2100579
Preview
| Coordinates | 2100579.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | triethyl-1,3,5-benzenetricarboxylate |
|---|---|
| Chemical name | triethyl-1,3,5-benzenetricarboxylate |
| Formula | C15 H18 O6 |
| Calculated formula | C15 H18 O6 |
| SMILES | CCOC(=O)c1cc(cc(c1)C(=O)OCC)C(=O)OCC |
| Title of publication | Molecular versus crystal symmetry in tri-substituted triazine, benzene and isocyanurate derivatives |
| Authors of publication | Tremayne, Maryjane; Kariuki, Benson M.; Chong, Samantha Y.; Seaton, Colin C. |
| Journal of publication | Acta Crystallographica, Section B |
| Year of publication | 2006 |
| Journal volume | 62 |
| Journal issue | 2 |
| Pages of publication | 864 - 874 |
| a | 11.3588 ± 0.0001 Å |
| b | 11.3588 ± 0.0001 Å |
| c | 20.2725 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 2265.18 ± 0.04 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 3 |
| Space group number | 169 |
| Hermann-Mauguin space group symbol | P 61 |
| Hall space group symbol | P 61 |
| Goodness-of-fit parameter for all reflections | 5.36 |
| Diffraction radiation wavelength | 1.54056 Å |
| Diffraction radiation type | CuKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277834 (current) | 2022-09-14 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
2100579.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2100579.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2100579.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2100579.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. |
2100579.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. |
2100579.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. |
2100579.cif |
| 156 | 2008-02-24 | Depositing the processed CIF files from the Acta-Cryst-B-2006/ issues 3-6. |
2100579.cif |
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Users of the data should acknowledge the original authors of the
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