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Information card for entry 2018290
Preview
| Coordinates | 2018290.cif |
|---|---|
| Structure factors | 2018290.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-[(<i>Z</i>)-2-(Methylsulfanyl)ethenyl]-1-phenyl-1<i>H</i>-1,2,3-triazole |
|---|---|
| Formula | C11 H11 N3 S |
| Calculated formula | C11 H11 N3 S |
| SMILES | S(/C=C\c1nnn(c2ccccc2)c1)C |
| Title of publication | 4-[(<i>Z</i>)-2-(Methylsulfanyl)ethenyl]-1-phenyl-1<i>H</i>-1,2,3-triazole: an order‒disorder (OD) interpretation of twinning |
| Authors of publication | Stöger, Berthold; Lumpi, Daniel; Fröhlich, Johannes |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o464 - o468 |
| a | 12.6198 ± 0.0003 Å |
| b | 7.8465 ± 0.0002 Å |
| c | 10.7699 ± 0.0003 Å |
| α | 90° |
| β | 92.2261 ± 0.0017° |
| γ | 90° |
| Cell volume | 1065.64 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| 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 | 0.0718 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.1114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018290.cif 2018290.hkl |
| 180851 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/82. |
2018290.cif 2018290.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018290.cif 2018290.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018290.cif 2018290.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. | 2018290.cif 2018290.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2018290.cif 2018290.hkl |
| 30914 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2018290 via cif-deposit CGI script. |
2018290.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.