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Information card for entry 2237450
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| Coordinates | 2237450.cif |
|---|---|
| Structure factors | 2237450.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-[1-(4-Methylphenyl)-2-nitrobutyl]-4-phenyl-1,2,3-selenadiazole |
|---|---|
| Formula | C19 H19 N3 O2 Se |
| Calculated formula | C19 H19 N3 O2 Se |
| SMILES | c1ccccc1c1c([C@@H](c2ccc(cc2)C)[C@@H](CC)N(=O)=O)[se]nn1.c1ccccc1c1c([C@H](c2ccc(cc2)C)[C@H](CC)N(=O)=O)[se]nn1 |
| Title of publication | 5-[1-(4-Methylphenyl)-2-nitrobutyl]-4-phenyl-1,2,3-selenadiazole |
| Authors of publication | Sugumar, P.; Sankari, S.; Manisankar, P.; Ponnuswamy, M. N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | o430 |
| a | 8.2088 ± 0.0005 Å |
| b | 8.4755 ± 0.0005 Å |
| c | 13.7031 ± 0.0008 Å |
| α | 80.669 ± 0.003° |
| β | 81.832 ± 0.003° |
| γ | 76.681 ± 0.003° |
| Cell volume | 910 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0462 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.0769 |
| Weighted residual factors for all reflections included in the refinement | 0.0825 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181296 (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 2/23/74. |
2237450.cif 2237450.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. |
2237450.cif 2237450.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2237450.cif 2237450.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237450.cif 2237450.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237450.cif 2237450.hkl |
| 78730 | 2013-04-02 | cif/ Adding structures of 2237450 via cif-deposit CGI script. |
2237450.cif |
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Users of the data should acknowledge the original authors of the
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