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Information card for entry 2238405
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| Coordinates | 2238405.cif |
|---|---|
| Structure factors | 2238405.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 3-(4-chlorophenyl)-2-phenyl-3-(4-phenyl-1,2,3-selenadiazol-5-yl)propanoate |
|---|---|
| Formula | C25 H21 Cl N2 O2 Se |
| Calculated formula | C25 H21 Cl N2 O2 Se |
| SMILES | c1ccccc1c1c([C@H](c2ccc(cc2)Cl)[C@@H](c2ccccc2)C(=O)OCC)[se]nn1.c1ccccc1c1c([C@@H](c2ccc(cc2)Cl)[C@H](c2ccccc2)C(=O)OCC)[se]nn1 |
| Title of publication | Ethyl 3-(4-chlorophenyl)-2-phenyl-3-(4-phenyl-1,2,3-selenadiazol-5-yl)propanoate |
| Authors of publication | Sugumar, P.; Sankari, S.; Manisankar, P.; Thiruselvam, V.; Ponnuswamy, M. N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1239 |
| a | 12.1337 ± 0.0003 Å |
| b | 12.2267 ± 0.0003 Å |
| c | 16.4423 ± 0.0004 Å |
| α | 90° |
| β | 107.744 ± 0.001° |
| γ | 90° |
| Cell volume | 2323.26 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0694 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0936 |
| Weighted residual factors for all reflections included in the refinement | 0.1068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181306 (current) | 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 2/23/84. |
2238405.cif 2238405.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. |
2238405.cif 2238405.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238405.cif 2238405.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238405.cif 2238405.hkl |
| 88251 | 2013-09-04 | cif/ Adding structures of 2238405 via cif-deposit CGI script. |
2238405.cif |
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