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Information card for entry 7051527
Preview
| Coordinates | 7051527.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 H7 Cl N3 Na O6 |
|---|---|
| Calculated formula | C4 H7 Cl N3 Na O6 |
| SMILES | [Na+].O.[nH]1c(=O)nc(N)cc1.Cl(=O)(=O)(=O)[O-] |
| Title of publication | The counterion as a useful tool to obtain complexes of cytosine with alkali metal ions |
| Authors of publication | Armentano, Donatella; De Munno, Giovanni; Rossi, Rachele |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2006 |
| Journal volume | 30 |
| Journal issue | 1 |
| Pages of publication | 13 |
| a | 9.9433 ± 0.0012 Å |
| b | 10.9857 ± 0.0015 Å |
| c | 14.691 ± 0.002 Å |
| α | 75.706 ± 0.007° |
| β | 70.487 ± 0.005° |
| γ | 73.88 ± 0.005° |
| Cell volume | 1431.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0947 |
| Residual factor for significantly intense reflections | 0.0756 |
| Weighted residual factors for significantly intense reflections | 0.2286 |
| Weighted residual factors for all reflections included in the refinement | 0.2434 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183806 (current) | 2016-06-20 | cif/4-7: Fixing some wrong Z values. |
7051527.cif |
| 180069 | 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 7/05/15. |
7051527.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7051527.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7051527.cif |
| 1650 | 2010-10-21 | cif/{1,7}/ Restoring CIF headers in the recently redeposited RSC-originating CIFs. |
7051527.cif |
| 1649 | 2010-10-21 | cif/7/ Redepositing the RSC-2006 data: ( set -x; pwd; \ for i in */outputs/numbers.lst; \ do ( \ cd $(dirname $(dirname $i)); \ awk '{if($3==1)print $NF,$2}' outputs/numbers.lst \ | while read -a line; \ do \ N=${line[1]}; \ NEW=${line[0]}; \ D=$(echo $N | awk '{print substr($0,0,1)}'); \ OLD=~/struct/cod/cif/$D/$N.cif; \ cif_filter $NEW \ --renumber \ --start-data $N \ --add-cif-header $OLD \ > $OLD; \ done ) \ done ) 2>&1 \ | tee ~/struct/cod/cif/redeposit-2006-RSC.log |
7051527.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. |
7051527.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/' |
7051527.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7051527.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. |
7051527.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) |
7051527.cif |
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Users of the data should acknowledge the original authors of the
structural data.