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Information card for entry 2229845
Preview
| Coordinates | 2229845.cif |
|---|---|
| Structure factors | 2229845.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-{(<i>Z</i>)-2-[(<i>E</i>)-Benzylidenehydrazinylidene]-3,6-dihydro- 2<i>H</i>-1,3,4-thiadiazin-5-yl}-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate |
|---|---|
| Formula | C18 H14 N6 O2 S |
| Calculated formula | C18 H14 N6 O2 S |
| SMILES | S1/C(=N\N=C\c2ccccc2)NN=C(C1)C1=N(=NOC1=O)c1ccccc1 |
| Title of publication | 4-{(<i>Z</i>)-2-[(<i>E</i>)-Benzylidenehydrazinylidene]-3,6-dihydro-2<i>H</i>-1,3,4-thiadiazin-5-yl}-3-phenyl-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 | 4 |
| Pages of publication | o977 - o978 |
| a | 6.8752 ± 0.0002 Å |
| b | 10.1335 ± 0.0003 Å |
| c | 12.7374 ± 0.0004 Å |
| α | 78.578 ± 0.001° |
| β | 88.984 ± 0.001° |
| γ | 85.874 ± 0.001° |
| Cell volume | 867.58 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0369 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0955 |
| Weighted residual factors for all reflections included in the refinement | 0.1008 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181219 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/98. |
2229845.cif 2229845.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229845.cif 2229845.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229845.cif 2229845.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. | 2229845.cif 2229845.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229845.cif 2229845.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229845.cif 2229845.hkl |
| 19321 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229845 via cif-deposit CGI script. |
2229845.cif |
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Users of the data should acknowledge the original authors of the
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