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Information card for entry 7051146
Preview
| Coordinates | 7051146.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C13 H11 N S Se |
|---|---|
| Calculated formula | C13 H11 N S Se |
| SMILES | [Se](c1c(SC)cnc2c1cccc2)CC#C |
| Title of publication | A short C‒H···N hydrogen bond with a very strong IR spectroscopic effect |
| Authors of publication | Boryczka, Stanisław; Rozenberg, Mark S.; Schreurs, Antoine M. M.; Kroon, Jan; Starikov, Evgeni B.; Steiner, Thomas |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2001 |
| Journal volume | 25 |
| Journal issue | 9 |
| Pages of publication | 1111 |
| a | 8.6112 ± 0.0003 Å |
| b | 8.8243 ± 0.0003 Å |
| c | 9.2589 ± 0.0003 Å |
| α | 75.17 ± 0.002° |
| β | 71.033 ± 0.003° |
| γ | 63.78 ± 0.002° |
| Cell volume | 591.64 ± 0.04 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 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 | 0.0471 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.1047 |
| Weighted residual factors for all reflections included in the refinement | 0.1089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7051146.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7051146.cif |
| 180065 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/11. |
7051146.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7051146.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7051146.cif |
| 3898 | 2010-12-09 | cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line. |
7051146.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7051146.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
7051146.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7051146.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
7051146.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
7051146.cif |
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Users of the data should acknowledge the original authors of the
structural data.