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Information card for entry 7226240
Preview
| Coordinates | 7226240.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2pyridinecarboxaldehyde2(4bromophenyl)hydrazone |
|---|---|
| Formula | C12 H10 Br N3 |
| Calculated formula | C12 H10 Br N3 |
| SMILES | Brc1ccc(cc1)N/N=C/c1ccccn1 |
| 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 | 16.787 ± 0.004 Å |
| b | 3.9475 ± 0.0009 Å |
| c | 17.596 ± 0.004 Å |
| α | 90° |
| β | 108.296 ± 0.016° |
| γ | 90° |
| Cell volume | 1107.1 ± 0.5 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 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 |
| Residual factor for all reflections | 0.0228 |
| Residual factor for significantly intense reflections | 0.0222 |
| Weighted residual factors for significantly intense reflections | 0.0556 |
| Weighted residual factors for all reflections included in the refinement | 0.0567 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 1.54184 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. |
7226240.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. |
7226240.cif |
| 185797 | 2016-08-13 | cif/ Adding structures of 7226237, 7226238, 7226239, 7226240, 7226241, 7226242, 7226243, 7226244 via cif-deposit CGI script. |
7226240.cif |
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Users of the data should acknowledge the original authors of the
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