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Information card for entry 2017698
Preview
| Coordinates | 2017698.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | acetoguanaminium hydrogen phthalate |
|---|---|
| Chemical name | 2,4-diamino-6-methyl-1,3,5-triazinium hydrogen phthalate |
| Formula | C12 H13 N5 O4 |
| Calculated formula | C12 H13 N5 O4 |
| SMILES | [O-]C(=O)c1c(cccc1)C(=O)O.[nH+]1c(N)nc(N)nc1C |
| Title of publication | Charge-assisted hydrogen-bonded supramolecular networks in acetoguanaminium hydrogen phthalate, acetoguanaminium hydrogen maleate and acetoguanaminium 3-hydroxypicolinate monohydrate |
| Authors of publication | Thanigaimani, Kaliyaperumal; Devi, Periasamy; Muthiah, Packianathan Thomas; Lynch, Daniel E.; Butcher, Ray J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | o324 - o328 |
| a | 7.0743 ± 0.0002 Å |
| b | 23.4468 ± 0.0005 Å |
| c | 8.1134 ± 0.0001 Å |
| α | 90° |
| β | 107.063 ± 0.001° |
| γ | 90° |
| Cell volume | 1286.53 ± 0.05 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.0484 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1233 |
| Weighted residual factors for all reflections included in the refinement | 0.1268 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017698.cif |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2017698.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017698.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017698.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017698.cif |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2017698.cif |
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Users of the data should acknowledge the original authors of the
structural data.