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Information card for entry 4512412
Preview
| Coordinates | 4512412.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H32 Cl2 N4 O4 |
|---|---|
| Calculated formula | C38 H32 Cl2 N4 O4 |
| SMILES | c1cc(ccn1)c1ccncc1.N(c1c(cccc1)C(=O)O)c1cccc(c1C)Cl.N(c1c(cccc1)C(=O)O)c1cccc(c1C)Cl |
| 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 | 4.7315 ± 0.0012 Å |
| b | 45.263 ± 0.012 Å |
| c | 7.929 ± 0.002 Å |
| α | 90° |
| β | 106.911 ± 0.003° |
| γ | 90° |
| Cell volume | 1624.7 ± 0.7 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0567 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1054 |
| Weighted residual factors for all reflections included in the refinement | 0.1086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.142 |
| 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. |
4512412.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. |
4512412.cif |
| 130469 | 2015-02-04 | cif/ Updating files of 4512412, 4512413, 4512414, 4512415, 4512416 Original log message: Adding full bibliography for 4512412--4512416.cif. |
4512412.cif |
| 127815 | 2014-11-22 | cif/ Adding structures of 4512412 via cif-deposit CGI script. |
4512412.cif |
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Users of the data should acknowledge the original authors of the
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