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Information card for entry 2238399
Preview
| Coordinates | 2238399.cif |
|---|---|
| Structure factors | 2238399.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-[(<i>E</i>)-2-(2-Hydroxy-5-methylphenyl)diazen-2-ium-1-yl]naphthalen-2-olate |
|---|---|
| Formula | C17 H14 N2 O2 |
| Calculated formula | C17 H14 N2 O2 |
| SMILES | Cc1ccc(c(c1)N/N=C1\C(=O)C=Cc2c1cccc2)O |
| Title of publication | 1-[(<i>E</i>)-2-(2-Hydroxy-5-methylphenyl)diazen-2-ium-1-yl]naphthalen-2-olate |
| Authors of publication | Chetioui, Souheyla; Boudraa, Issam; Bouacida, Sofiane; Bouchoul, Abdelkader; Bouaoud, Salah Eddine |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1322 - o1323 |
| a | 14.541 ± 0.005 Å |
| b | 6.052 ± 0.005 Å |
| c | 32.633 ± 0.005 Å |
| α | 90° |
| β | 101.871 ± 0.005° |
| γ | 90° |
| Cell volume | 2810 ± 3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.1454 |
| Residual factor for significantly intense reflections | 0.0683 |
| Weighted residual factors for significantly intense reflections | 0.1649 |
| Weighted residual factors for all reflections included in the refinement | 0.2019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| 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. |
2238399.cif 2238399.hkl |
| 181305 | 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 2/23/83. |
2238399.cif 2238399.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. |
2238399.cif 2238399.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238399.cif 2238399.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238399.cif 2238399.hkl |
| 88244 | 2013-09-04 | cif/ Adding structures of 2238399 via cif-deposit CGI script. |
2238399.cif |
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Users of the data should acknowledge the original authors of the
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