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Information card for entry 7209545
Preview
| Coordinates | 7209545.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 3,3'-AzoPy 5-HBXB (3-pyridyl)-N=N-(3-pyridyl), (4-Br-F4-PhCHO oxime)2 |
|---|---|
| Chemical name | 3,3'-AzoPy 5-HBXB (3-pyridyl)-N=N-(3-pyridyl), (4-Br-F4-PhCHO oxime)2 |
| Formula | C24 H12 Br2 F8 N6 O2 |
| Calculated formula | C24 H12 Br2 F8 N6 O2 |
| SMILES | Brc1c(c(c(c(c1F)F)/C=N/O)F)F.c1c(cccn1)/N=N/c1cnccc1.Brc1c(c(c(c(c1F)F)/C=N/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 | 8.35 ± 0.0008 Å |
| b | 8.3646 ± 0.0008 Å |
| c | 9.8996 ± 0.001 Å |
| α | 105.765 ± 0.003° |
| β | 103.151 ± 0.003° |
| γ | 99.733 ± 0.003° |
| Cell volume | 628 ± 0.11 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0597 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1208 |
| Weighted residual factors for all reflections included in the refinement | 0.1288 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7209545.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. |
7209545.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. |
7209545.cif |
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Users of the data should acknowledge the original authors of the
structural data.