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Information card for entry 7209541
Preview
| Coordinates | 7209541.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 3,3'-AzoPy 2-HBXB (3-pyridyl)-N=N-(3-pyridyl), (4-Br-F4- PhCOOH)2 |
|---|---|
| Chemical name | 3,3'-AzoPy 2-HBXB (3-pyridyl)-N=N-(3-pyridyl), (4-Br-F4-PhCOOH)2 |
| Formula | C24 H10 Br2 F8 N4 O4 |
| Calculated formula | C24 H10 Br2 F8 N4 O4 |
| SMILES | Brc1c(c(c(c(c1F)F)C(=O)O)F)F.c1c(cccn1)/N=N/c1cnccc1.Brc1c(c(c(c(c1F)F)C(=O)O)F)F |
| Title of publication | Competing hydrogen-bond and halogen-bond donors in crystal engineering |
| Authors of publication | Aakeröy, Christer B.; Panikkattu, Sheelu; Chopade, Prashant D.; Desper, John |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 16 |
| Pages of publication | 3125 |
| a | 4.8724 ± 0.0003 Å |
| b | 22.0007 ± 0.0013 Å |
| c | 11.6936 ± 0.0007 Å |
| α | 90° |
| β | 101.336 ± 0.003° |
| γ | 90° |
| Cell volume | 1229.06 ± 0.13 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0275 |
| Residual factor for significantly intense reflections | 0.0261 |
| Weighted residual factors for significantly intense reflections | 0.0679 |
| Weighted residual factors for all reflections included in the refinement | 0.0688 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7209541.cif |
| 180426 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/95. |
7209541.cif |
| 86015 | 2013-05-09 | cif/ Adding structures of 7209540, 7209541, 7209542, 7209543, 7209544, 7209545, 7209546, 7209547, 7209548, 7209549, 7209550, 7209551 via cif-deposit CGI script. |
7209541.cif |
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Users of the data should acknowledge the original authors of the
structural data.