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Information card for entry 2228323
Preview
| Coordinates | 2228323.cif |
|---|---|
| Structure factors | 2228323.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Trimethyl 2,2',2''-[1,3,5-triazine-2,4,6-triyltris(azanediyl)]triacetate |
|---|---|
| Formula | C12 H18 N6 O6 |
| Calculated formula | C12 H18 N6 O6 |
| SMILES | n1c(nc(nc1NCC(=O)OC)NCC(=O)OC)NCC(=O)OC |
| Title of publication | Trimethyl 2,2',2''-[1,3,5-triazine-2,4,6-triyltris(azanediyl)]triacetate |
| Authors of publication | Vilela, Sérgio M. F.; Almeida Paz, Filipe A.; Tomé, João P. C.; Bermudez, Verónica de Zea; Cavaleiro, José A. S.; Rocha, João |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3243 - o3244 |
| a | 24.0808 ± 0.0011 Å |
| b | 9.4111 ± 0.0004 Å |
| c | 15.5791 ± 0.0007 Å |
| α | 90° |
| β | 116.018 ± 0.003° |
| γ | 90° |
| Cell volume | 3172.8 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0775 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0962 |
| Weighted residual factors for all reflections included in the refinement | 0.1117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228323.cif 2228323.hkl |
| 181204 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/83. |
2228323.cif 2228323.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228323.cif 2228323.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228323.cif 2228323.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2228323.cif 2228323.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228323.cif 2228323.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228323.cif 2228323.hkl |
| 5776 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228322, 2228323, 2228324, 2228325, 2228326, 2228327, 2228328, 2228329, 2228330, 2228331 via cif-deposit CGI script. |
2228323.cif |
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Users of the data should acknowledge the original authors of the
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