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Information card for entry 7226241
Preview
| Coordinates | 7226241.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-pyrcarboxaldehyde-2-(4-CNphenyl)hydrazone |
|---|---|
| Formula | C13 H10 N4 |
| Calculated formula | C13 H10 N4 |
| SMILES | C(=N\Nc1ccccn1)/c1ccc(cc1)C#N |
| Title of publication | Molecular packing preferences in “bridge-flipped” isomeric aryl-2-pyridylhydrazones and 2-pyridinecarboxaldehyde arylhydrazones |
| Authors of publication | Beard, Lindsey E.; Ojala, Charles R.; Kassekert, Kara J.; Ojala, William H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 37 |
| Pages of publication | 7036 |
| a | 17.057 ± 0.0007 Å |
| b | 3.867 ± 0.0002 Å |
| c | 18.2283 ± 0.0007 Å |
| α | 90° |
| β | 115.093 ± 0.002° |
| γ | 90° |
| Cell volume | 1088.85 ± 0.09 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0995 |
| Residual factor for significantly intense reflections | 0.0798 |
| Weighted residual factors for significantly intense reflections | 0.2227 |
| Weighted residual factors for all reflections included in the refinement | 0.2489 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7226241.cif |
| 187049 | 2016-10-08 | cif/ Updating files of 7226237, 7226238, 7226239, 7226240, 7226241, 7226242, 7226243, 7226244 Original log message: Adding full bibliography for 7226237--7226244.cif. |
7226241.cif |
| 185797 | 2016-08-13 | cif/ Adding structures of 7226237, 7226238, 7226239, 7226240, 7226241, 7226242, 7226243, 7226244 via cif-deposit CGI script. |
7226241.cif |
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Users of the data should acknowledge the original authors of the
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