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Information card for entry 2228288
Preview
| Coordinates | 2228288.cif |
|---|---|
| Structure factors | 2228288.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-1-[1-(4-Chlorophenyl)ethyl]-3,5-dimethyl-<i>N</i>-nitro-1,3,5- triazinan-2-imine |
|---|---|
| Formula | C13 H18 Cl N5 O2 |
| Calculated formula | C13 H18 Cl N5 O2 |
| SMILES | Clc1ccc(cc1)C(N1C(N(CN(C1)C)C)=NN(=O)=O)C |
| Title of publication | (<i>E</i>)-1-[1-(4-Chlorophenyl)ethyl]-3,5-dimethyl-<i>N</i>-nitro-1,3,5-triazinan-2-imine |
| Authors of publication | Su, Huai-gang; Xu, Liang-zhong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3201 |
| a | 7.2483 ± 0.0014 Å |
| b | 29.568 ± 0.006 Å |
| c | 7.2306 ± 0.0014 Å |
| α | 90° |
| β | 108.75 ± 0.03° |
| γ | 90° |
| Cell volume | 1467.4 ± 0.6 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0457 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.1004 |
| Weighted residual factors for all reflections included in the refinement | 0.1039 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181203 (current) | 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 2/22/82. |
2228288.cif 2228288.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. |
2228288.cif 2228288.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228288.cif 2228288.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. | 2228288.cif 2228288.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228288.cif 2228288.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228288.cif 2228288.hkl |
| 5772 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228282, 2228283, 2228284, 2228285, 2228286, 2228287, 2228288, 2228289, 2228290, 2228291 via cif-deposit CGI script. |
2228288.cif |
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