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Information card for entry 2019940
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| Coordinates | 2019940.cif |
|---|---|
| Structure factors | 2019940.hkl |
| Original IUCr paper | HTML |
| Common name | niclosamide acetonitrile solvate |
|---|---|
| Chemical name | 5-chloro-<i>N</i>-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide‒acetonitrile (1/1) |
| Formula | C15 H11 Cl2 N3 O4 |
| Calculated formula | C15 H11 Cl2 N3 O4 |
| SMILES | Clc1c(NC(=O)c2cc(Cl)ccc2O)ccc(N(=O)=O)c1.N#CC |
| Title of publication | Expanding the structural landscape of niclosamide: a high <i>Z</i>' polymorph, two new solvates and monohydrate H~<i>A~</i> |
| Authors of publication | Sovago, Ioana; Bond, Andrew D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | 394 - 401 |
| a | 3.8301 ± 0.0002 Å |
| b | 11.7321 ± 0.0005 Å |
| c | 16.9034 ± 0.0007 Å |
| α | 87.976 ± 0.002° |
| β | 87.124 ± 0.002° |
| γ | 84.077 ± 0.003° |
| Cell volume | 754.2 ± 0.06 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.1216 |
| Residual factor for significantly intense reflections | 0.0818 |
| Weighted residual factors for significantly intense reflections | 0.2011 |
| Weighted residual factors for all reflections included in the refinement | 0.2281 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181869 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/99. |
2019940.cif 2019940.hkl |
| 136362 | 2015-05-13 | cif/ hkl/ Adding structures of 2019938, 2019939, 2019940, 2019941 via cif-deposit CGI script. |
2019940.cif 2019940.hkl |
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Users of the data should acknowledge the original authors of the
structural data.