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Information card for entry 4502452
Preview
| Coordinates | 4502452.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C21 H18 N4 O2 |
|---|---|
| Calculated formula | C21 H18 N4 O2 |
| SMILES | O=C(N)N1c2ccccc2C=Cc2ccccc12.O=C(N)c1ccncc1 |
| Title of publication | Carbamazepine Co-crystallization with Pyridine Carboxamides: Rationalization by Complementary Phase Diagrams and Crystal Energy Landscapes |
| Authors of publication | Habgood, Matthew; Deij, Menno A.; Mazurek, Jaroslaw; Price, Sarah L.; ter Horst, Joop H. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 2 |
| Pages of publication | 903 |
| a | 5.16702 ± 0.00008 Å |
| b | 17.6378 ± 0.0003 Å |
| c | 19.737 ± 0.0003 Å |
| α | 90° |
| β | 90.9461 ± 0.0009° |
| γ | 90° |
| Cell volume | 1798.48 ± 0.05 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Goodness-of-fit parameter for all reflections | 3.692 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.54056 Å |
| Diffraction radiation type | CuKα~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. |
4502452.cif |
| 179555 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/24. |
4502452.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
4502452.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502452.cif |
| 36424 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502452 via cif-deposit CGI script. |
4502452.cif |
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Users of the data should acknowledge the original authors of the
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