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Information card for entry 8102515
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| Coordinates | 8102515.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | 2, 4, 6-triamino-1, 3, 5-triazin-4-methoxy benzoate dehydrate |
|---|---|
| Formula | C11 H18 N6 O5 |
| Calculated formula | C11 H18 N6 O5 |
| SMILES | O=C([O-])c1ccc(OC)cc1.c1(nc(nc([nH+]1)N)N)N.O.O |
| Title of publication | Crystal structure of 2,4,6-triamino-1,3,5-triazin-4-methoxybenzoate — water (1:2), [C3H7N6][CH3OC6H4COO] · 2H2O |
| Authors of publication | Juan Yang; Jian-Tong Li |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2009 |
| Journal volume | 224 |
| Journal issue | 4 |
| Pages of publication | 575 |
| a | 7.0464 ± 0.0008 Å |
| b | 16.6669 ± 0.0019 Å |
| c | 12.5115 ± 0.0014 Å |
| α | 90° |
| β | 95.934 ± 0.001° |
| γ | 90° |
| Cell volume | 1461.5 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.05 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.1034 |
| Weighted residual factors for all reflections included in the refinement | 0.1121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102515.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102515.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102515.cif |
| 13254 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102515 via cif-deposit CGI script. |
8102515.cif |
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Users of the data should acknowledge the original authors of the
structural data.