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Information card for entry 2238260
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| Coordinates | 2238260.cif |
|---|---|
| Structure factors | 2238260.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Nitrophenol–piperazine (2/1) |
|---|---|
| Formula | C16 H20 N4 O6 |
| Calculated formula | C16 H20 N4 O6 |
| SMILES | c1(ccc(cc1)N(=O)=O)O.C1CNCCN1.c1(ccc(cc1)N(=O)=O)O |
| Title of publication | 4-Nitrophenol–piperazine (2/1) |
| Authors of publication | Nagapandiselvi, Perumal; Muralidharan, Srinivasan; Srinivasan, Thothadri; Goplalakrishnan, Rengaswamy; Velmurugan, Devadasan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1044 |
| a | 6.1879 ± 0.0002 Å |
| b | 19.9274 ± 0.0007 Å |
| c | 6.9846 ± 0.0002 Å |
| α | 90° |
| β | 91.199 ± 0.001° |
| γ | 90° |
| Cell volume | 861.07 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0447 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.1035 |
| Weighted residual factors for all reflections included in the refinement | 0.1107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238260.cif 2238260.hkl |
| 219800 | 2019-10-28 | cif/2 Fixing Z values and formulae |
2238260.cif 2238260.hkl |
| 181304 | 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 2/23/82. |
2238260.cif 2238260.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. |
2238260.cif 2238260.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. |
2238260.cif 2238260.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238260.cif 2238260.hkl |
| 87521 | 2013-08-27 | cif/ Adding structures of 2238260 via cif-deposit CGI script. |
2238260.cif |
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Users of the data should acknowledge the original authors of the
structural data.