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Information card for entry 4511296
Preview
| Coordinates | 4511296.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H6 N2 O |
|---|---|
| Calculated formula | C6 H6 N2 O |
| SMILES | O=C(N)c1cnccc1 |
| Title of publication | Combined Experimental and Computational Studies of Pyrazinamide and Nicotinamide in the Context of Crystal Engineering and Thermodynamics |
| Authors of publication | Jarzembska, Katarzyna N.; Hoser, Anna A.; Kamiński, Radosław; Madsen, Anders Ø.; Durka, Krzysztof; Woźniak, Krzysztof |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 7 |
| Pages of publication | 3453 |
| a | 3.8563 ± 0.0001 Å |
| b | 15.6302 ± 0.0005 Å |
| c | 9.3702 ± 0.0003 Å |
| α | 90° |
| β | 98.188 ± 0.0006° |
| γ | 90° |
| Cell volume | 559.03 ± 0.03 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 4 |
| 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 | 0.02 |
| Residual factor for significantly intense reflections | 0.0147 |
| Weighted residual factors for significantly intense reflections | 0.0226 |
| Weighted residual factors for all reflections included in the refinement | 0.0226 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.141 |
| 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. |
4511296.cif |
| 179659 | 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 4/51/12. |
4511296.cif |
| 119042 | 2014-07-05 | cif/ Updating files of 4511295, 4511296 Original log message: Adding full bibliography for 4511295--4511296.cif. |
4511296.cif |
| 116371 | 2014-06-11 | cif/ Adding structures of 4511296 via cif-deposit CGI script. |
4511296.cif |
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Users of the data should acknowledge the original authors of the
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