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Information card for entry 2241303
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| Coordinates | 2241303.cif |
|---|---|
| Structure factors | 2241303.hkl |
| Original IUCr paper | HTML |
| Common name | DPIM |
|---|---|
| Chemical name | 2-{[(<i>E</i>)-(4-Anilinophenyl)iminiumyl]methyl}-5-(diethylamino)phenolate |
| Formula | C23 H25 N3 O |
| Calculated formula | C23 H25 N3 O |
| SMILES | C1(C=C(C=C/C1=C/Nc1ccc(cc1)Nc1ccccc1)N(CC)CC)=O |
| Title of publication | Crystal structure of 2-{[(<i>E</i>)-(4-anilinophenyl)iminiumyl]methyl}-5-(diethylamino)phenolate |
| Authors of publication | Faizi, Md. Serajul Haque; Ohui, Kateryna A.; Golenya, Irina A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | 1433 - 1435 |
| a | 18.0358 ± 0.0016 Å |
| b | 11.3851 ± 0.0008 Å |
| c | 9.4815 ± 0.0009 Å |
| α | 90° |
| β | 104.56 ± 0.003° |
| γ | 90° |
| Cell volume | 1884.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0993 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1143 |
| Weighted residual factors for all reflections included in the refinement | 0.1375 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181914 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241303.cif 2241303.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241303.cif 2241303.hkl |
| 170187 | 2015-11-07 | cif/ hkl/ Adding structures of 2241303 via cif-deposit CGI script. |
2241303.cif 2241303.hkl |
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Users of the data should acknowledge the original authors of the
structural data.