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Information card for entry 2239305
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| Coordinates | 2239305.cif |
|---|---|
| Structure factors | 2239305.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>,<i>N</i>,<i>N</i>'-Trimethyl-<i>N</i>''-(4-nitrophenyl)-<i>N</i>'-phenylguanidine |
|---|---|
| Formula | C16 H18 N4 O2 |
| Calculated formula | C16 H18 N4 O2 |
| SMILES | C(=N\c1ccc(cc1)N(=O)=O)(/N(C)C)N(C)c1ccccc1 |
| Title of publication | <i>N</i>,<i>N</i>,<i>N</i>'-Trimethyl-<i>N</i>''-(4-nitrophenyl)-<i>N</i>'-phenylguanidine |
| Authors of publication | Tiritiris, Ioannis; Frey, Wolfgang; Kantlehner, Willi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o516 - o517 |
| a | 18.409 ± 0.002 Å |
| b | 7.714 ± 0.0008 Å |
| c | 22.493 ± 0.003 Å |
| α | 90° |
| β | 109.503 ± 0.007° |
| γ | 90° |
| Cell volume | 3010.9 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0783 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.114 |
| Weighted residual factors for all reflections included in the refinement | 0.1239 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239305.cif 2239305.hkl |
| 181312 | 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 2/23/93. |
2239305.cif 2239305.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. |
2239305.cif 2239305.hkl |
| 109246 | 2014-04-10 | cif/ hkl/ Adding structures of 2239305 via cif-deposit CGI script. |
2239305.cif 2239305.hkl |
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Users of the data should acknowledge the original authors of the
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