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Information card for entry 2230135
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| Coordinates | 2230135.cif |
|---|---|
| Structure factors | 2230135.hkl |
| Original IUCr paper | HTML |
| Common name | 4-{2-[2-(4-Chlorobenzylidene)hydrazinylidene]-3,6-dihydro-2<i>H</i>- 1,3,4-thiadiazin-5-yl}-3-(4-methoxyphenyl)sydnone |
|---|---|
| Chemical name | 4-{2-[2-(4-Chlorobenzylidene)hydrazinylidene]-3,6-dihydro-2<i>H</i>- 1,3,4-thiadiazin-5-yl}-3-(4-methoxyphenyl)-1,2,3-oxadiazol-3-ium-5-olate |
| Formula | C19 H15 Cl N6 O3 S |
| Calculated formula | C19 H15 Cl N6 O3 S |
| SMILES | Clc1ccc(cc1)/C=N/N=C1SCC(=NN1)C1=N(=NOC1=O)c1ccc(OC)cc1 |
| Title of publication | 4-{2-[2-(4-Chlorobenzylidene)hydrazinylidene]-3,6-dihydro-2<i>H</i>-1,3,4-thiadiazin-5-yl}-3-(4-methoxyphenyl)sydnone |
| Authors of publication | Fun, Hoong-Kun; Loh, Wan-Sin; Nithinchandra; Kalluraya, Balakrishna |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1175 - o1176 |
| a | 7.2322 ± 0.0002 Å |
| b | 22.7311 ± 0.0006 Å |
| c | 12.9299 ± 0.0003 Å |
| α | 90° |
| β | 114.426 ± 0.001° |
| γ | 90° |
| Cell volume | 1935.37 ± 0.09 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0379 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.0838 |
| Weighted residual factors for all reflections included in the refinement | 0.0881 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181223 (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 2/23/01. |
2230135.cif 2230135.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. |
2230135.cif 2230135.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230135.cif 2230135.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. | 2230135.cif 2230135.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230135.cif 2230135.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230135.cif 2230135.hkl |
| 20208 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230135 via cif-deposit CGI script. |
2230135.cif |
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