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Information card for entry 2234924
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| Coordinates | 2234924.cif |
|---|---|
| Structure factors | 2234924.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-[1-(4-Methoxyphenyl)-2-nitrobutyl]-4-phenyl-1,2,3-selenadiazole |
|---|---|
| Formula | C19 H19 N3 O3 Se |
| Calculated formula | C19 H19 N3 O3 Se |
| SMILES | c1ccccc1c1c([C@H](c2ccc(cc2)OC)[C@H](CC)N(=O)=O)[se]nn1.c1ccccc1c1c([C@@H](c2ccc(cc2)OC)[C@@H](CC)N(=O)=O)[se]nn1 |
| Title of publication | 5-[1-(4-Methoxyphenyl)-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 | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1784 |
| a | 8.3072 ± 0.0005 Å |
| b | 8.5468 ± 0.0005 Å |
| c | 13.6969 ± 0.0009 Å |
| α | 81.293 ± 0.003° |
| β | 79.67 ± 0.003° |
| γ | 78.888 ± 0.003° |
| Cell volume | 931.88 ± 0.1 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 | 0.0464 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0744 |
| Weighted residual factors for all reflections included in the refinement | 0.0799 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181271 (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 2/23/49. |
2234924.cif 2234924.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. |
2234924.cif 2234924.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2234924.cif 2234924.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234924.cif 2234924.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234924.cif 2234924.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234924.cif 2234924.hkl |
| 61541 | 2012-07-05 | cif/ Adding structures of 2234924 via cif-deposit CGI script. |
2234924.cif |
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Users of the data should acknowledge the original authors of the
structural data.