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Information card for entry 2235306
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| Coordinates | 2235306.cif |
|---|---|
| Structure factors | 2235306.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-Methyl-4-nitroanilinium chloride |
|---|---|
| Formula | C7 H9 Cl N2 O2 |
| Calculated formula | C7 H9 Cl N2 O2 |
| SMILES | O=N(=O)c1ccc([NH2+]C)cc1.[Cl-] |
| Title of publication | <i>N</i>-Methyl-4-nitroanilinium chloride |
| Authors of publication | Wang, Jian-Long; Zhou, Fu-Rong; Wei, Fei-Yun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1973 |
| a | 7.0509 ± 0.0014 Å |
| b | 19.12 ± 0.004 Å |
| c | 13.443 ± 0.003 Å |
| α | 90° |
| β | 95.2 ± 0.03° |
| γ | 90° |
| Cell volume | 1804.8 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0661 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1105 |
| Weighted residual factors for all reflections included in the refinement | 0.1237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181275 (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 2/23/53. |
2235306.cif 2235306.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. |
2235306.cif 2235306.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235306.cif 2235306.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. | 2235306.cif 2235306.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235306.cif 2235306.hkl |
| 61992 | 2012-07-05 | cif/ Adding structures of 2235306 via cif-deposit CGI script. |
2235306.cif |
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Users of the data should acknowledge the original authors of the
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