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Information card for entry 2240245
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| Coordinates | 2240245.cif |
|---|---|
| Structure factors | 2240245.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Phenylethylaminium 4-nitrophenol monohydrate |
|---|---|
| Formula | C14 H18 N2 O4 |
| Calculated formula | C14 H18 N2 O4 |
| SMILES | c1(ccccc1)CC[NH3+].c1(ccc(cc1)N(=O)=O)[O-].O |
| Title of publication | Crystal structure of 2-phenylethylaminium 4-nitrophenolate monohydrate |
| Authors of publication | Sowmya, N. Swarna; Sampathkrishnan, S.; Sudhahar, S.; Kumar, R. Mohan; Chakkaravarthi, G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | o1280 |
| a | 30.381 ± 0.005 Å |
| b | 6.1 ± 0.004 Å |
| c | 21.357 ± 0.005 Å |
| α | 90° |
| β | 131.876 ± 0.005° |
| γ | 90° |
| Cell volume | 2947 ± 2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.058 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1117 |
| Weighted residual factors for all reflections included in the refinement | 0.1236 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240245.cif 2240245.hkl |
| 181902 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240245.cif 2240245.hkl |
| 181322 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02. |
2240245.cif 2240245.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240245.cif 2240245.hkl |
| 127787 | 2014-11-22 | cif/ hkl/ Adding structures of 2240245 via cif-deposit CGI script. |
2240245.cif 2240245.hkl |
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Users of the data should acknowledge the original authors of the
structural data.