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Information card for entry 2231946
Preview
| Coordinates | 2231946.cif |
|---|---|
| Structure factors | 2231946.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-4-{[(3-Propyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol- 4-yl)imino]methyl}-3-(<i>p</i>-tolyl)-1,2,3-oxadiazol-3-ium-5-olate |
|---|---|
| Formula | C15 H16 N6 O2 S |
| Calculated formula | C15 H16 N6 O2 S |
| Title of publication | (<i>E</i>)-4-{[(3-Propyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-yl)imino]methyl}-3-(<i>p</i>-tolyl)-1,2,3-oxadiazol-3-ium-5-olate |
| Authors of publication | Fun, Hoong-Kun; Quah, Ching Kheng; Nithinchandra; Kalluraya, Balakrishna |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2668 - o2669 |
| a | 13.422 ± 0.0011 Å |
| b | 6.2411 ± 0.0005 Å |
| c | 21.1374 ± 0.0016 Å |
| α | 90° |
| β | 104.575 ± 0.002° |
| γ | 90° |
| Cell volume | 1713.7 ± 0.2 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.059 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.1083 |
| Weighted residual factors for all reflections included in the refinement | 0.1234 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181241 (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 2/23/19. |
2231946.cif 2231946.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. |
2231946.cif 2231946.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231946.cif 2231946.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. | 2231946.cif 2231946.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2231946.cif 2231946.hkl |
| 29232 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2231946 via cif-deposit CGI script. |
2231946.cif |
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Users of the data should acknowledge the original authors of the
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