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Information card for entry 8101486
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| Coordinates | 8101486.cif |
|---|---|
| External links | ChemSpider |
| Formula | C12 H15 N O5 |
|---|---|
| Calculated formula | C12 H15 N O5 |
| SMILES | O=C1C(=O)C([O-])=C1O.O.[NH3+][C@H](c1ccccc1)C |
| Title of publication | Crystal structure of R-(+)-1-phenylethylammonium hydrogensquarate monohydrate, C12H13NO4 · H2O |
| Authors of publication | Kolev, Tsonko; Glavcheva, Zornitza; Schürmann, Markus; Preut, Hans; Bleckmann, Paul; Radomirska, Valentina |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 1999 |
| Journal volume | 214 |
| Journal issue | 2 |
| Pages of publication | 191 - 192 |
| a | 7.035 ± 0.001 Å |
| b | 11.024 ± 0.002 Å |
| c | 8.686 ± 0.002 Å |
| α | 90° |
| β | 111.89 ± 0.03° |
| γ | 90° |
| Cell volume | 625.1 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1161 |
| 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. |
8101486.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. |
8101486.cif |
| 102501 | 2014-02-21 | cif/8/ (antanas@lokys.ibt.lt) Adding bibliographic information: issue, first page, last page. |
8101486.cif |
| 100411 | 2014-02-06 | cif/8/10/ (antanas@lokys.ibt.lt) Adding volume number. |
8101486.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101486.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. |
8101486.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
8101486.cif |
| 73 | 2008-02-01 | 19 files corrected for syntax. |
8101486.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/' |
8101486.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
8101486.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. |
8101486.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) |
8101486.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.