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Information card for entry 8102183
Preview
| Coordinates | 8102183.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | 4-[(4-chloro-benzylidene)-amino]-5-naphthalen-1-ylmethyl-2,4-dihydro- [1,2,4]triazole-3-thione |
|---|---|
| Formula | C20 H15 Cl N4 S |
| Calculated formula | C20 H15 Cl N4 S |
| SMILES | S=C1N(/N=C/c2ccc(Cl)cc2)C(=NN1)Cc1c2ccccc2ccc1 |
| Title of publication | Crystal structure of 4-((4-chloro-benzylidene)-amino)-5-naphthalen- 1-ylmethyl-2,4-dihydro-[1,2,4]triazole-3-thione, C~20~H~15~ClN~4~S |
| Authors of publication | Zhang, Kang; Jin, Jian-Yu; Zhang, Li-Xue; Lei, Xin-Xiang; Zhang, An-Jiang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2007 |
| Journal volume | 222 |
| Journal issue | 4 |
| Pages of publication | 389 - 390 |
| a | 8.7463 ± 0.0008 Å |
| b | 10.5254 ± 0.0009 Å |
| c | 10.9292 ± 0.001 Å |
| α | 80.408 ± 0.002° |
| β | 77.738 ± 0.001° |
| γ | 66.934 ± 0.001° |
| Cell volume | 900.67 ± 0.14 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0606 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.1233 |
| Weighted residual factors for all reflections included in the refinement | 0.1268 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102183.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102183.cif |
| 108390 | 2014-03-31 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102183.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102183.cif |
| 12922 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102183 via cif-deposit CGI script. |
8102183.cif |
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