Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4512414
Preview
| Coordinates | 4512414.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H38 N4 O4 |
|---|---|
| Calculated formula | C40 H38 N4 O4 |
| SMILES | c1(ccncc1)c1ccncc1.N(c1c(cccc1)C(=O)O)c1cccc(c1C)C.N(c1c(cccc1)C(=O)O)c1cccc(c1C)C |
| Title of publication | Fenamate Cocrystals with 4,4′-Bipyridine: Structural and Thermodynamic Aspects |
| Authors of publication | Surov, Artem O.; Simagina, Anna A.; Manin, Nikolay G.; Kuzmina, Lyudmila G.; Churakov, Andrei V.; Perlovich, German L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 1 |
| Pages of publication | 228 |
| a | 7.3302 ± 0.0004 Å |
| b | 8.6992 ± 0.0005 Å |
| c | 13.6719 ± 0.0008 Å |
| α | 106.276 ± 0.001° |
| β | 99.368 ± 0.001° |
| γ | 98.738 ± 0.001° |
| Cell volume | 807.55 ± 0.08 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0476 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1088 |
| Weighted residual factors for all reflections included in the refinement | 0.1137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512414.cif |
| 179671 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/24. |
4512414.cif |
| 130469 | 2015-02-04 | cif/ Updating files of 4512412, 4512413, 4512414, 4512415, 4512416 Original log message: Adding full bibliography for 4512412--4512416.cif. |
4512414.cif |
| 127817 | 2014-11-22 | cif/ Adding structures of 4512414 via cif-deposit CGI script. |
4512414.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.