Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4100977
Preview
| Coordinates | 4100977.cif |
|---|---|
| External links | ChemSpider |
| Common name | 1:1 Co-crystal of Aspirin and Carbamazepine |
|---|---|
| Formula | C24 H20 N2 O5 |
| Calculated formula | C24 H20 N2 O5 |
| SMILES | O=C(N1c2ccccc2C=Cc2ccccc12)N.OC(=O)c1c(OC(=O)C)cccc1 |
| Authors of publication | Jennifer A. McMahon; Peddy Vishweshwar; Matthew L. Peterson; Michael J. Zaworotko |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| a | 9.0317 ± 0.0018 Å |
| b | 11.364 ± 0.002 Å |
| c | 11.424 ± 0.002 Å |
| α | 60.35 ± 0.004° |
| β | 85.599 ± 0.004° |
| γ | 84.724 ± 0.004° |
| Cell volume | 1014 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4100977.cif |
| 178755 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/09. |
4100977.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
4100977.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4100977.cif |
| 1061 | 2010-03-31 | Fixing tags from unrecognised_tag.lst |
4100977.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. |
4100977.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/' |
4100977.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4100977.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. |
4100977.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) |
4100977.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.