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Information card for entry 1545680
Preview
| Coordinates | 1545680.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | ((E)-4-((3,5-Dichloro-2-Hydroxybenzylidene)amino)benzamide |
|---|---|
| Chemical name | ((E)-4-((3,5-Dichloro-2-Hydroxybenzylidene)amino)benzamide |
| Formula | C14 H10 Cl2 N2 O2 |
| Calculated formula | C14 H10 Cl2 N2 O2 |
| SMILES | Clc1cc(/C=N/c2ccc(C(=O)N)cc2)c(O)c(Cl)c1 |
| Title of publication | Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient effect of polymorphic crystals |
| Authors of publication | Mittapalli, Sudhir; Sravanakumar Perumalla, D.; Nangia, Ashwini |
| Journal of publication | IUCrJ |
| Year of publication | 2017 |
| Journal volume | 4 |
| Journal issue | 3 |
| a | 8.4492 ± 0.0007 Å |
| b | 9.1167 ± 0.0005 Å |
| c | 9.1545 ± 0.0008 Å |
| α | 81.461 ± 0.006° |
| β | 77.033 ± 0.007° |
| γ | 80.551 ± 0.006° |
| Cell volume | 673.27 ± 0.09 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0888 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.0922 |
| Weighted residual factors for all reflections included in the refinement | 0.1183 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1545680.cif |
| 195194 | 2017-04-05 | cif/ Adding structures of 1545680, 1545681, 1545682, 1545683, 1545684, 1545685 via cif-deposit CGI script. |
1545680.cif |
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Users of the data should acknowledge the original authors of the
structural data.