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Information card for entry 2234702
Preview
| Coordinates | 2234702.cif |
|---|---|
| Structure factors | 2234702.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>Z</i>)-7-[2-(4-Bromophenyl)hydrazin-1-ylidene]-6-methyl-3-(pyridin-4-yl)-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine |
|---|---|
| Formula | C16 H12 Br N7 S |
| Calculated formula | C16 H12 Br N7 S |
| SMILES | Brc1ccc(N/N=C2\Sc3n(N=C2C)c(nn3)c2ccncc2)cc1 |
| Title of publication | (<i>Z</i>)-7-[2-(4-Bromophenyl)hydrazin-1-ylidene]-6-methyl-3-(pyridin-4-yl)-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine |
| Authors of publication | Fun, Hoong-Kun; Chantrapromma, Suchada; Bhat, Mashooq A.; Abdel-Aziz, Hatem A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1512 - o1513 |
| a | 17.9868 ± 0.0007 Å |
| b | 10.383 ± 0.0003 Å |
| c | 21.2154 ± 0.0006 Å |
| α | 90° |
| β | 124.671 ± 0.002° |
| γ | 90° |
| Cell volume | 3258.6 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.1284 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.0872 |
| Weighted residual factors for all reflections included in the refinement | 0.1122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2234702.cif 2234702.hkl |
| 181269 | 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 2/23/47. |
2234702.cif 2234702.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. |
2234702.cif 2234702.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2234702.cif 2234702.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234702.cif 2234702.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. | 2234702.cif 2234702.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234702.cif 2234702.hkl |
| 60199 | 2012-06-14 | cif/ Adding structures of 2234702 via cif-deposit CGI script. |
2234702.cif |
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Users of the data should acknowledge the original authors of the
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