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Information card for entry 2104211
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| Coordinates | 2104211.cif |
|---|---|
| Structure factors | 2104211.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | thiophene |
|---|---|
| Chemical name | deuterated thiophene |
| Formula | C4 D4 S |
| Calculated formula | C4 D4 S |
| SMILES | s1c(c(c(c1[2H])[2H])[2H])[2H] |
| Title of publication | Orientational ordering in the low-temperature stable phases of deuterated thiophene |
| Authors of publication | Damay, F.; Rodríguez-Carvajal, J.; André, D.; Dunstetter, F.; Szwarc, H. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2008 |
| Journal volume | 64 |
| Journal issue | 5 |
| Pages of publication | 589 - 595 |
| a | 11.05278 ± 0.00019 Å |
| b | 7.50396 ± 0.00009 Å |
| c | 10.1632 ± 0.0002 Å |
| α | 90° |
| β | 89.996 ± 0.006° |
| γ | 90° |
| Cell volume | 842.93 ± 0.02 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Diffraction radiation probe | neutron |
| Diffraction radiation wavelength | 2.45 Å |
| Diffraction radiation type | Neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201972 (current) | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2104211.cif 2104211.hkl |
| 180902 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/42. |
2104211.cif 2104211.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2104211.cif 2104211.hkl |
| 106285 | 2014-03-15 | cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ | codid2file \ | xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually. |
2104211.cif 2104211.hkl |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2104211.cif 2104211.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. | 2104211.cif 2104211.hkl |
| 32112 | 2012-02-03 | cif/: committing an update of 45+ thous files, with information appended from the originals. | 2104211.cif 2104211.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104211.cif 2104211.hkl |
| 26029 | 2011-09-17 | cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names). |
2104211.cif 2104211.hkl |
| 25271 | 2011-09-10 | cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields. |
2104211.cif 2104211.hkl |
| 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. |
2104211.cif 2104211.hkl |
| 903 | 2009-11-23 | cif/ Setting svn:keywords property on those CIFs that did not have them. |
2104211.cif 2104211.hkl |
| 697 | 2009-05-05 | Adding 1667 more Fobs files, ones that have cell constans differenig not more than 0.1% from the cell constants in the coordinate file. The symmetry operators must also match in both files. |
2104211.cif 2104211.hkl |
| 607 | 2009-03-28 | Adding CIFs from the Acta-Cryst-B-2008_05-06/ deposition. |
2104211.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.