Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8100127
Preview
| Coordinates | 8100127.cif |
|---|---|
| External links | ChemSpider |
| Formula | C8 H14 N O4 P |
|---|---|
| Calculated formula | C8 H14 N O4 P |
| SMILES | P(=O)(O)(O)[O-].[NH3+]c1cc(c(cc1)C)C |
| Title of publication | Crystal structure of 3,4-dimethylanilinium dihydrogenphosphate, [(CH~3~)~2~C~6~H~3~NH~3~]H~2~PO~4~ |
| Authors of publication | Smirani, Wajda; Rzaigui, Mohamed |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2004 |
| Journal volume | 219 |
| Journal issue | 3 |
| Pages of publication | 263 - 264 |
| a | 7.909 ± 0.01 Å |
| b | 8.366 ± 0.003 Å |
| c | 16.552 ± 0.003 Å |
| α | 90° |
| β | 98.23 ± 0.06° |
| γ | 90° |
| Cell volume | 1083.9 ± 1.1 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| 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. |
8100127.cif |
| 193981 | 2017-03-05 | cod/ (antanas@kurmis) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5006). The correction was mainly focused on removing misspelt versions of the '_geom_*' data items. |
8100127.cif |
| 192837 | 2017-03-03 | cif/8/10/ (antanas@echidna.ibt.lt) Changing the values of the '_atom_site_label' and related data items (e. g. '_atom_site_aniso_label') to match each other in order to relate data from different loops in entries 8100069, 8100127, 8101029, 8101576, 8101706, 8101716, 8101760, 8101761, 8101767, 8103003. |
8100127.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. |
8100127.cif |
| 107141 | 2014-03-18 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8100127.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8100127.cif |
| 1098 | 2010-04-15 | Fixed tag '_geom_contact_atom_site_label_A' to '_geom_bond_atom_site_label_A' |
8100127.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. |
8100127.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. |
8100127.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/' |
8100127.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
8100127.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. |
8100127.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) |
8100127.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.