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Information card for entry 7214463
Preview
| Coordinates | 7214463.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H8 Cl N3 O |
|---|---|
| Calculated formula | C11 H8 Cl N3 O |
| SMILES | c1cncc(C(=O)Nc2ccc(cc2)Cl)n1 |
| Title of publication | Strengthening N⋯X halogen bonding via nitrogen substitution in the aromatic framework of halogen-substituted arylpyrazinamides |
| Authors of publication | Khavasi, Hamid Reza; Hosseini, Mahdieh; Tehrani, Alireza Azhdari; Naderi, Soheila |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 21 |
| Pages of publication | 4546 |
| a | 5.8988 ± 0.0019 Å |
| b | 7.408 ± 0.003 Å |
| c | 13.191 ± 0.004 Å |
| α | 101.56 ± 0.03° |
| β | 96.55 ± 0.02° |
| γ | 110.55 ± 0.03° |
| Cell volume | 518 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0815 |
| Residual factor for significantly intense reflections | 0.0715 |
| Weighted residual factors for significantly intense reflections | 0.141 |
| Weighted residual factors for all reflections included in the refinement | 0.1512 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214463.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7214463.cif |
| 116183 | 2014-06-07 | cif/ Updating files of 7214461, 7214462, 7214463, 7214464, 7214465, 7214466, 7214467, 7214468 Original log message: Adding full bibliography for 7214461--7214468.cif. |
7214463.cif |
| 110100 | 2014-04-18 | cif/ Adding structures of 7214461, 7214462, 7214463, 7214464, 7214465, 7214466, 7214467, 7214468 via cif-deposit CGI script. |
7214463.cif |
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Users of the data should acknowledge the original authors of the
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