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Information card for entry 2237758
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| Coordinates | 2237758.cif |
|---|---|
| Structure factors | 2237758.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Nitrophenol‒1,3,5-triazine-2,4,6-triamine (2/1) |
|---|---|
| Formula | C15 H16 N8 O6 |
| Calculated formula | C15 H16 N8 O6 |
| SMILES | c1(cc(ccc1)O)N(=O)=O.c1(nc(nc(n1)N)N)N.c1(cccc(c1)O)N(=O)=O |
| Title of publication | 3-Nitrophenol‒1,3,5-triazine-2,4,6-triamine (2/1) |
| Authors of publication | Sangeetha, V.; Kanagathara, N.; Chakkaravarthi, G.; Marchewka, M.K.; Anbalagan, G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o827 |
| a | 15.515 ± 0.0006 Å |
| b | 12.9137 ± 0.0006 Å |
| c | 17.8323 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3572.8 ± 0.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0582 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.1189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181299 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/77. |
2237758.cif 2237758.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237758.cif 2237758.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237758.cif 2237758.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237758.cif 2237758.hkl |
| 86422 | 2013-07-11 | cif/ Adding structures of 2237758 via cif-deposit CGI script. |
2237758.cif |
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Users of the data should acknowledge the original authors of the
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