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Information card for entry 2019512
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| Coordinates | 2019512.cif |
|---|---|
| Structure factors | 2019512.hkl |
| Original IUCr paper | HTML |
| Common name | 3-Benzoylimino-5-(morpholin-4-yl)-1,2,4-diselenazole |
|---|---|
| Chemical name | <i>N</i>-[5-(morpholin-4-yl)-3<i>H</i>-1,2,4-diselenazol-3-ylidene]benzamide |
| Formula | C13 H13 N3 O2 Se2 |
| Calculated formula | C13 H13 N3 O2 Se2 |
| SMILES | [Se]12C(=NC(=[O]2)c2ccccc2)N=C([Se]1)N1CCOCC1 |
| Title of publication | Intra- and intermolecular Se···<i>X</i> (<i>X</i> = Se, O) interactions in selenium-containing heterocycles: 3-benzoylimino-5-(morpholin-4-yl)-1,2,4-diselenazole |
| Authors of publication | Linden, Anthony; Zhou, Yuehui; Heimgartner, Heinz |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | 482 - 487 |
| a | 13.923 ± 0.005 Å |
| b | 6.807 ± 0.004 Å |
| c | 15.166 ± 0.005 Å |
| α | 90° |
| β | 95.76 ± 0.03° |
| γ | 90° |
| Cell volume | 1430.1 ± 1.1 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.093 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.08 |
| Weighted residual factors for all reflections included in the refinement | 0.0919 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181865 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019512.cif 2019512.hkl |
| 180863 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/95. |
2019512.cif 2019512.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019512.cif 2019512.hkl |
| 115940 | 2014-06-06 | cif/ Updating files of 2019512 Original log message: Adding full bibliography for 2019512.cif. |
2019512.cif 2019512.hkl |
| 111641 | 2014-04-25 | cif/ hkl/ Adding structures of 2019512 via cif-deposit CGI script. |
2019512.cif 2019512.hkl |
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Users of the data should acknowledge the original authors of the
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