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Information card for entry 8101956
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| Coordinates | 8101956.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | 1,3-bis(1-phenyl-1H-tetrazol-5-ylthio)propane |
|---|---|
| Formula | C17 H16 N8 S2 |
| Calculated formula | C17 H16 N8 S2 |
| SMILES | n1(nnnc1SCCCSc1n(nnn1)c1ccccc1)c1ccccc1 |
| Title of publication | Crystal structure of 1,3-bis(1-phenyl-1H-tetrazol-5-ylthio)propane, C~3~H~6~(SCN~4~C~6~H~5~)~2~ |
| Authors of publication | Zhang, G.-F.; Dou, Y.-L.; She, J.-B.; Zhao, S.-M.; Liu, H.-Q. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 2 |
| Pages of publication | 185 - 186 |
| a | 16.716 ± 0.005 Å |
| b | 6.4919 ± 0.0019 Å |
| c | 18.64 ± 0.006 Å |
| α | 90° |
| β | 112.126 ± 0.005° |
| γ | 90° |
| Cell volume | 1873.8 ± 1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.128 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for significantly intense reflections | 0.1041 |
| Weighted residual factors for all reflections included in the refinement | 0.1282 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| 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. |
8101956.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. |
8101956.cif |
| 107948 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101956.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101956.cif |
| 12695 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101956 via cif-deposit CGI script. |
8101956.cif |
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Users of the data should acknowledge the original authors of the
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