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Information card for entry 2100576
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| Coordinates | 2100576.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | triethyl-1,3,5-triazine-2,4,6-tricarboxylate |
|---|---|
| Formula | C12 H15 N3 O6 |
| Calculated formula | C12 H15 N3 O6 |
| SMILES | CCOC(=O)c1nc(nc(n1)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 | 10.9992 ± 0.0001 Å |
| b | 10.9992 ± 0.0001 Å |
| c | 6.7639 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 708.68 ± 0.02 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 176 |
| Hermann-Mauguin space group symbol | P 63/m |
| Hall space group symbol | -P 6c |
| Residual factor for all reflections | 0.0819 |
| Residual factor for significantly intense reflections | 0.0764 |
| Weighted residual factors for significantly intense reflections | 0.207 |
| Weighted residual factors for all reflections included in the refinement | 0.2121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176768 (current) | 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. |
2100576.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
2100576.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2100576.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2100576.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. |
2100576.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. |
2100576.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. |
2100576.cif |
| 156 | 2008-02-24 | Depositing the processed CIF files from the Acta-Cryst-B-2006/ issues 3-6. |
2100576.cif |
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Users of the data should acknowledge the original authors of the
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